-
1
-
-
44849141696
-
Enzymatic Pathways that Regulate Endocannabinoid Signaling in the Nervous System
-
Ahn, K.; McKinney, M. K.; Cravatt, B. F. Enzymatic Pathways that Regulate Endocannabinoid Signaling in the Nervous System Chem. Rev. 2008, 108, 1687-1707
-
(2008)
Chem. Rev.
, vol.108
, pp. 1687-1707
-
-
Ahn, K.1
McKinney, M.K.2
Cravatt, B.F.3
-
2
-
-
0242268553
-
The Molecular Logic of Endocannabinoid Signalling
-
Piomelli, D. The Molecular Logic of Endocannabinoid Signalling Nat. Rev. Neurosci. 2003, 4, 873-884
-
(2003)
Nat. Rev. Neurosci.
, vol.4
, pp. 873-884
-
-
Piomelli, D.1
-
3
-
-
0028903996
-
Anandamide Amidohydrolase Activity in Rat Brain Microsomes. Identification and Partial Characterization
-
Desarnaud, F.; Cadas, H.; Piomelli, D. Anandamide Amidohydrolase Activity in Rat Brain Microsomes. Identification and Partial Characterization J. Biol. Chem. 1995, 270, 6030-6035
-
(1995)
J. Biol. Chem.
, vol.270
, pp. 6030-6035
-
-
Desarnaud, F.1
Cadas, H.2
Piomelli, D.3
-
4
-
-
0027078685
-
Isolation and Structure of a Brain Constituent that Binds to the Cannabinoid Receptor
-
Devane, W. A.; Hanus, L.; Breuer, A.; Pertwee, R. G.; Stevenson, L. A.; Griffin, G.; Gibson, D.; Mandelbaum, A.; Etinger, A.; Mechoulam, R. Isolation and Structure of a Brain Constituent that Binds to the Cannabinoid Receptor Science 1992, 258, 1946-1949
-
(1992)
Science
, vol.258
, pp. 1946-1949
-
-
Devane, W.A.1
Hanus, L.2
Breuer, A.3
Pertwee, R.G.4
Stevenson, L.A.5
Griffin, G.6
Gibson, D.7
Mandelbaum, A.8
Etinger, A.9
Mechoulam, R.10
-
5
-
-
0029904838
-
Molecular Characterization of an Enzyme that Degrades Neuromodulatory Fatty-Acid Amides
-
Cravatt, B. F.; Giang, D. K.; Mayfield, S. P.; Boger, D. L.; Lerner, R. A.; Gilula, N. B. Molecular Characterization of an Enzyme that Degrades Neuromodulatory Fatty-Acid Amides Nature 1996, 384, 83-87
-
(1996)
Nature
, vol.384
, pp. 83-87
-
-
Cravatt, B.F.1
Giang, D.K.2
Mayfield, S.P.3
Boger, D.L.4
Lerner, R.A.5
Gilula, N.B.6
-
6
-
-
0030903752
-
Molecular Characterization of Human and Mouse Fatty Acid Amide Hydrolases
-
Giang, D. K.; Cravatt, B. F. Molecular Characterization of Human and Mouse Fatty Acid Amide Hydrolases Proc. Natl. Acad. Sci. U. S. A. 1997, 94, 2238-2242
-
(1997)
Proc. Natl. Acad. Sci. U. S. A.
, vol.94
, pp. 2238-2242
-
-
Giang, D.K.1
Cravatt, B.F.2
-
7
-
-
84872104107
-
A Binding Site for Nonsteroidal Anti-inflammatory Drugs in Fatty Acid Amide Hydrolase
-
Bertolacci, L.; Romeo, E.; Veronesi, M.; Magotti, P.; Albani, C.; Dionisi, M.; Lambruschini, C.; Scarpelli, R.; Cavalli, A.; De Vivo, M.; Piomelli, D.; Garau, G. A Binding Site for Nonsteroidal Anti-inflammatory Drugs in Fatty Acid Amide Hydrolase J. Am. Chem. Soc. 2013, 135, 22-25
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 22-25
-
-
Bertolacci, L.1
Romeo, E.2
Veronesi, M.3
Magotti, P.4
Albani, C.5
Dionisi, M.6
Lambruschini, C.7
Scarpelli, R.8
Cavalli, A.9
De Vivo, M.10
Piomelli, D.11
Garau, G.12
-
8
-
-
84867750821
-
Identification and Characterization of Carprofen as a Multitarget Fatty Acid Amide Hydrolase/Cyclooxygenase Inhibitor
-
Favia, A. D.; Habrant, D.; Scarpelli, R.; Migliore, M.; Albani, C.; Bertozzi, S. M.; Dionisi, M.; Tarozzo, G.; Piomelli, D.; Cavalli, A.; De Vivo, M. Identification and Characterization of Carprofen as a Multitarget Fatty Acid Amide Hydrolase/Cyclooxygenase Inhibitor J. Med. Chem. 2012, 55, 8807-8826
-
(2012)
J. Med. Chem.
, vol.55
, pp. 8807-8826
-
-
Favia, A.D.1
Habrant, D.2
Scarpelli, R.3
Migliore, M.4
Albani, C.5
Bertozzi, S.M.6
Dionisi, M.7
Tarozzo, G.8
Piomelli, D.9
Cavalli, A.10
De Vivo, M.11
-
9
-
-
84876700068
-
Rational Design of Fatty Acid Amide Hydrolase Inhibitors That Act by Covalently Bonding to Two Active Site Residues
-
Otrubova, K.; Brown, M.; McCormick, M. S.; Han, G. W.; ONeal, S. T.; Cravatt, B. F.; Stevens, R. C.; Lichtman, A. H.; Boger, D. L. Rational Design of Fatty Acid Amide Hydrolase Inhibitors That Act by Covalently Bonding to Two Active Site Residues J. Am. Chem. Soc. 2013, 135, 6289-6299
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 6289-6299
-
-
Otrubova, K.1
Brown, M.2
McCormick, M.S.3
Han, G.W.4
Oneal, S.T.5
Cravatt, B.F.6
Stevens, R.C.7
Lichtman, A.H.8
Boger, D.L.9
-
10
-
-
80053926122
-
Covalent Inhibitors of Fatty Acid Amide Hydrolase: A Rationale for the Activity of Piperidine and Piperazine Aryl Ureas
-
Palermo, G.; Branduardi, D.; Masetti, M.; Lodola, A.; Mor, M.; Piomelli, D.; Cavalli, A.; De Vivo, M. Covalent Inhibitors of Fatty Acid Amide Hydrolase: A Rationale for the Activity of Piperidine and Piperazine Aryl Ureas J. Med. Chem. 2011, 54, 6612-6623
-
(2011)
J. Med. Chem.
, vol.54
, pp. 6612-6623
-
-
Palermo, G.1
Branduardi, D.2
Masetti, M.3
Lodola, A.4
Mor, M.5
Piomelli, D.6
Cavalli, A.7
De Vivo, M.8
-
11
-
-
21344432777
-
The Endocannabinoid System: A Drug Discovery Perspective
-
Piomelli, D. The Endocannabinoid System: A Drug Discovery Perspective Curr. Opin. Investig. Drugs. 2005, 6, 672-679
-
(2005)
Curr. Opin. Investig. Drugs.
, vol.6
, pp. 672-679
-
-
Piomelli, D.1
-
12
-
-
2242490907
-
Structural Adaptations in a Membrane Enzyme that Terminates Endocannabinoid Signaling
-
Bracey, M. H.; Hanson, M. A.; Masuda, K. R.; Stevens, R. C.; Cravatt, B. F. Structural Adaptations in a Membrane Enzyme that Terminates Endocannabinoid Signaling Science 2002, 298, 1793-1796
-
(2002)
Science
, vol.298
, pp. 1793-1796
-
-
Bracey, M.H.1
Hanson, M.A.2
Masuda, K.R.3
Stevens, R.C.4
Cravatt, B.F.5
-
13
-
-
22244484464
-
Structure and Function of Fatty Acid Amide Hydrolase
-
McKinney, M. K.; Cravatt, B. F. Structure and Function of Fatty Acid Amide Hydrolase Annu. Rev. Biochem. 2005, 74, 411-432
-
(2005)
Annu. Rev. Biochem.
, vol.74
, pp. 411-432
-
-
McKinney, M.K.1
Cravatt, B.F.2
-
14
-
-
84873675242
-
Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis
-
Palermo, G.; Campomanes, P. R.; Neri, M.; Piomelli, D.; Cavalli, A.; Rothlisberger, U.; De Vivo, M. Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis J. Chem. Theory Comput. 2013, 9, 1202-1213
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 1202-1213
-
-
Palermo, G.1
Campomanes, P.R.2
Neri, M.3
Piomelli, D.4
Cavalli, A.5
Rothlisberger, U.6
De Vivo, M.7
-
15
-
-
0141733197
-
Evidence for Distinct Roles in Catalysis for Residues of the Serine-Serine-Lysine Catalytic Triad of Fatty Acid Amide Hydrolase
-
McKinney, M. K.; Cravatt, B. F. Evidence for Distinct Roles in Catalysis for Residues of the Serine-Serine-Lysine Catalytic Triad of Fatty Acid Amide Hydrolase J. Biol. Chem. 2003, 278, 37393-37399
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 37393-37399
-
-
McKinney, M.K.1
Cravatt, B.F.2
-
16
-
-
77954385220
-
Crystal Structure of Fatty Acid Amide Hydrolase Bound to the Carbamate Inhibitor URB597: Discovery of a Deacylating Water Molecule and Insight into Enzyme Inactivation
-
Mileni, M.; Kamtekar, S.; Wood, D. C.; Benson, T. E.; Cravatt, B. F.; Stevens, R. C. Crystal Structure of Fatty Acid Amide Hydrolase Bound to the Carbamate Inhibitor URB597: Discovery of a Deacylating Water Molecule and Insight into Enzyme Inactivation J. Mol. Biol. 2010, 400, 743-754
-
(2010)
J. Mol. Biol.
, vol.400
, pp. 743-754
-
-
Mileni, M.1
Kamtekar, S.2
Wood, D.C.3
Benson, T.E.4
Cravatt, B.F.5
Stevens, R.C.6
-
17
-
-
75449116384
-
Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
-
Acevedo, O.; Jorgensen, W. L. Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions Acc. Chem. Res. 2010, 43, 142-151
-
(2010)
Acc. Chem. Res.
, vol.43
, pp. 142-151
-
-
Acevedo, O.1
Jorgensen, W.L.2
-
18
-
-
84876719258
-
Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
-
van der Kamp, M. W.; Mulholland, A. J. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology Biochemistry 2013, 52, 2708-2728
-
(2013)
Biochemistry
, vol.52
, pp. 2708-2728
-
-
Van Der Kamp, M.W.1
Mulholland, A.J.2
-
19
-
-
80255131067
-
Application of a SCC-DFTB QM/MM Approach to the Investigation of the Catalytic Mechanism of Fatty Acid Amide Hydrolase
-
Capoferri, L.; Mor, M.; Sirirak, J.; Chudyk, E.; Mulholland, A. J.; Lodola, A. Application of a SCC-DFTB QM/MM Approach to the Investigation of the Catalytic Mechanism of Fatty Acid Amide Hydrolase J. Mol. Model. 2011, 17, 2375-2383
-
(2011)
J. Mol. Model.
, vol.17
, pp. 2375-2383
-
-
Capoferri, L.1
Mor, M.2
Sirirak, J.3
Chudyk, E.4
Mulholland, A.J.5
Lodola, A.6
-
20
-
-
84879132023
-
Nonempirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase
-
Chudyk, E. I.; Dyguda-Kazimierowicz, E.; Langner, K. M.; Sokalski, W. A.; Lodola, A.; Mor, M.; Sirirak, J.; Mulholland, A. J. Nonempirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase J. Phys. Chem. B 2013, 117, 6656-6666
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 6656-6666
-
-
Chudyk, E.I.1
Dyguda-Kazimierowicz, E.2
Langner, K.M.3
Sokalski, W.A.4
Lodola, A.5
Mor, M.6
Sirirak, J.7
Mulholland, A.J.8
-
21
-
-
79952258863
-
Understanding the Role of Carbamate Reactivity in Fatty Acid Amide Hydrolase Inhibition by QM/MM Mechanistic Modelling
-
Lodola, A.; Capoferri, L.; Rivara, S.; Chudyk, E.; Sirirak, J.; Dyguda-Kazimierowicz, E.; Andrzej Sokalski, W.; Mileni, M.; Tarzia, G.; Piomelli, D.; Mor, M.; Mulholland, A. J. Understanding the Role of Carbamate Reactivity in Fatty Acid Amide Hydrolase Inhibition by QM/MM Mechanistic Modelling Chem. Commun. (Cambridge, U. K.) 2011, 47, 2517-2519
-
(2011)
Chem. Commun. (Cambridge, U. K.)
, vol.47
, pp. 2517-2519
-
-
Lodola, A.1
Capoferri, L.2
Rivara, S.3
Chudyk, E.4
Sirirak, J.5
Dyguda-Kazimierowicz, E.6
Andrzej Sokalski, W.7
Mileni, M.8
Tarzia, G.9
Piomelli, D.10
Mor, M.11
Mulholland, A.J.12
-
22
-
-
84875754855
-
Quantum Mechanics/Molecular Mechanics Modeling of Fatty Acid Amide Hydrolase Reactivation Distinguishes Substrate from Irreversible Covalent Inhibitors
-
Lodola, A.; Capoferri, L.; Rivara, S.; Tarzia, G.; Piomelli, D.; Mulholland, A.; Mor, M. Quantum Mechanics/Molecular Mechanics Modeling of Fatty Acid Amide Hydrolase Reactivation Distinguishes Substrate from Irreversible Covalent Inhibitors J. Med. Chem. 2013, 56, 2500-2512
-
(2013)
J. Med. Chem.
, vol.56
, pp. 2500-2512
-
-
Lodola, A.1
Capoferri, L.2
Rivara, S.3
Tarzia, G.4
Piomelli, D.5
Mulholland, A.6
Mor, M.7
-
23
-
-
25444523794
-
QM/MM Modelling of Oleamide Hydrolysis in Fatty Acid Amide Hydrolase (FAAH) Reveals a New Mechanism of Nucleophile Activation
-
Lodola, A.; Mor, M.; Hermann, J. C.; Tarzia, G.; Piomelli, D.; Mulholland, A. J. QM/MM Modelling of Oleamide Hydrolysis in Fatty Acid Amide Hydrolase (FAAH) Reveals a New Mechanism of Nucleophile Activation Chem. Commun. (Cambridge, U. K.) 2005, 4399-4401
-
(2005)
Chem. Commun. (Cambridge, U. K.)
, pp. 4399-4401
-
-
Lodola, A.1
Mor, M.2
Hermann, J.C.3
Tarzia, G.4
Piomelli, D.5
Mulholland, A.J.6
-
24
-
-
37349122437
-
Identification of Productive Inhibitor Binding Orientation in Fatty Acid Amide Hydrolase (FAAH) by QM/MM Mechanistic Modelling
-
Lodola, A.; Mor, M.; Rivara, S.; Christov, C.; Tarzia, G.; Piomelli, D.; Mulholland, A. J. Identification of Productive Inhibitor Binding Orientation in Fatty Acid Amide Hydrolase (FAAH) by QM/MM Mechanistic Modelling Chem. Commun. (Cambridge, U. K.) 2008, 214-416
-
(2008)
Chem. Commun. (Cambridge, U. K.)
, pp. 214-416
-
-
Lodola, A.1
Mor, M.2
Rivara, S.3
Christov, C.4
Tarzia, G.5
Piomelli, D.6
Mulholland, A.J.7
-
25
-
-
65549124465
-
Insights into the Mechanism and Inhibition of Fatty Acid Amide Hydrolase from Quantum Mechanics/Molecular Mechanics (QM/MM) Modelling
-
Lodola, A.; Mor, M.; Sirirak, J.; Mulholland, A. J. Insights into the Mechanism and Inhibition of Fatty Acid Amide Hydrolase from Quantum Mechanics/Molecular Mechanics (QM/MM) Modelling Biochem. Soc. Trans. 2009, 37, 363-367
-
(2009)
Biochem. Soc. Trans.
, vol.37
, pp. 363-367
-
-
Lodola, A.1
Mor, M.2
Sirirak, J.3
Mulholland, A.J.4
-
26
-
-
33846413566
-
Conformational Effects in Enzyme Catalysis: Reaction via a High Energy Conformation in Fatty Acid Amide Hydrolase
-
Lodola, A.; Mor, M.; Zurek, J.; Tarzia, G.; Piomelli, D.; Harvey, J. N.; Mulholland, A. J. Conformational Effects in Enzyme Catalysis: Reaction via a High Energy Conformation in Fatty Acid Amide Hydrolase Biophys. J. 2006, 15, L20-L22
-
(2006)
Biophys. J.
, vol.15
, pp. 20-L22
-
-
Lodola, A.1
Mor, M.2
Zurek, J.3
Tarzia, G.4
Piomelli, D.5
Harvey, J.N.6
Mulholland, A.J.7
-
27
-
-
77956595530
-
Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths
-
Lodola, A.; Sirirak, J.; Fey, N.; Rivara, S.; Mor, M.; Mulholland, A. J. Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths J. Chem. Theory Comput. 2010, 6, 2948-2960
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2948-2960
-
-
Lodola, A.1
Sirirak, J.2
Fey, N.3
Rivara, S.4
Mor, M.5
Mulholland, A.J.6
-
28
-
-
20144377098
-
Discovery of a Potent, Selective, and Efficacious Class of Reversible Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics
-
Boger, D. L.; Miyauchi, H.; Du, W.; Hardouin, C.; Fecik, R. A.; Cheng, H.; Hwang, I.; Hedrick, M. P.; Leung, D.; Acevedo, O.; Guimaraes, C. R.; Jorgensen, W. L.; Cravatt, B. F. Discovery of a Potent, Selective, and Efficacious Class of Reversible Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Effective as Analgesics J. Med. Chem. 2005, 48, 1849-1856
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1849-1856
-
-
Boger, D.L.1
Miyauchi, H.2
Du, W.3
Hardouin, C.4
Fecik, R.A.5
Cheng, H.6
Hwang, I.7
Hedrick, M.P.8
Leung, D.9
Acevedo, O.10
Guimaraes, C.R.11
Jorgensen, W.L.12
Cravatt, B.F.13
-
29
-
-
29044438582
-
Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent Alpha-Ketoheterocycle Derivatives from Monte Carlo Simulations
-
Guimaraes, C. R.; Boger, D. L.; Jorgensen, W. L. Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent Alpha-Ketoheterocycle Derivatives from Monte Carlo Simulations J. Am. Chem. Soc. 2005, 127, 17377-17784
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 17377-17784
-
-
Guimaraes, C.R.1
Boger, D.L.2
Jorgensen, W.L.3
-
30
-
-
33845923661
-
Elucidation of Hydrolysis Mechanisms for Fatty Acid Amide Hydrolase and its Lys142Ala Variant via QM/MM Simulations
-
Tubert-Brohman, I.; Acevedo, O.; Jorgensen, W. L. Elucidation of Hydrolysis Mechanisms for Fatty Acid Amide Hydrolase and its Lys142Ala Variant via QM/MM Simulations J. Am. Chem. Soc. 2006, 128, 16904-16913
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 16904-16913
-
-
Tubert-Brohman, I.1
Acevedo, O.2
Jorgensen, W.L.3
-
31
-
-
0017100947
-
Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme
-
Warshel, A.; Levitt, M. Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme J. Mol. Biol. 1976, 103, 227-249
-
(1976)
J. Mol. Biol.
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
32
-
-
84879202399
-
The Solution of Nitrogen Inversion in Amidases
-
Syren, P. O. The Solution of Nitrogen Inversion in Amidases FEBS J. 2013, 280, 3069-3083
-
(2013)
FEBS J.
, vol.280
, pp. 3069-3083
-
-
Syren, P.O.1
-
33
-
-
19944410568
-
Stereoelectronic Control in the Cleavage of Tetrahedral Intermediates in the Hydrolysis of Esters and Amides
-
Deslongchamps, P. Stereoelectronic Control in the Cleavage of Tetrahedral Intermediates in the Hydrolysis of Esters and Amides Tetrahedron 1975, 31, 2463-2490
-
(1975)
Tetrahedron
, vol.31
, pp. 2463-2490
-
-
Deslongchamps, P.1
-
34
-
-
77957157501
-
On Catalytic Preorganization in Oxyanion Holes: Highlighting the Problems with the Gas-Phase Modeling of Oxyanion Holes and Illustrating the Need for Complete Enzyme Models
-
Kamerlin, S. C.; Chu, Z. T.; Warshel, A. On Catalytic Preorganization in Oxyanion Holes: Highlighting the Problems with the Gas-Phase Modeling of Oxyanion Holes and Illustrating the Need for Complete Enzyme Models J. Org. Chem. 2010, 75, 6391-6401
-
(2010)
J. Org. Chem.
, vol.75
, pp. 6391-6401
-
-
Kamerlin, S.C.1
Chu, Z.T.2
Warshel, A.3
-
35
-
-
64749114255
-
Discovery and Characterization of a Highly Selective FAAH Inhibitor that Reduces Inflammatory Pain
-
Ahn, K.; Johnson, D. S.; Mileni, M.; Beidler, D.; Long, J. Z.; McKinney, M. K.; Weerapana, E.; Sadagopan, N.; Liimatta, M.; Smith, S. E.; Lazerwith, S.; Stiff, C.; Kamtekar, S.; Bhattacharya, K.; Zhang, Y.; Swaney, S.; Van Becelaere, K.; Stevens, R. C.; Cravatt, B. F. Discovery and Characterization of a Highly Selective FAAH Inhibitor that Reduces Inflammatory Pain Chem. Biol. 2009, 16, 411-420
-
(2009)
Chem. Biol.
, vol.16
, pp. 411-420
-
-
Ahn, K.1
Johnson, D.S.2
Mileni, M.3
Beidler, D.4
Long, J.Z.5
McKinney, M.K.6
Weerapana, E.7
Sadagopan, N.8
Liimatta, M.9
Smith, S.E.10
Lazerwith, S.11
Stiff, C.12
Kamtekar, S.13
Bhattacharya, K.14
Zhang, Y.15
Swaney, S.16
Van Becelaere, K.17
Stevens, R.C.18
Cravatt, B.F.19
-
36
-
-
0003103514
-
Serine Peptidase Catalytic Machinery: Cooperative One-Step Mechanism
-
Dive, G.; Dehareng, D. Serine Peptidase Catalytic Machinery: Cooperative One-Step Mechanism Int. J. Quantum Chem. 1999, 73, 161-174
-
(1999)
Int. J. Quantum Chem.
, vol.73
, pp. 161-174
-
-
Dive, G.1
Dehareng, D.2
-
37
-
-
0026801518
-
Molecular-Structure of the Acyl-Enzyme Intermediate in Beta-Lactam Hydrolysis at 1.7 Angstrom Resolution
-
Strynadka, N. C. J.; Adachi, H.; Jensen, S. E.; Johns, K.; Sielecki, A.; Betzel, C.; Sutoh, K.; James, M. N. G. Molecular-Structure of the Acyl-Enzyme Intermediate in Beta-Lactam Hydrolysis at 1.7 Angstrom Resolution Nature 1992, 359, 700-705
-
(1992)
Nature
, vol.359
, pp. 700-705
-
-
Strynadka, N.C.J.1
Adachi, H.2
Jensen, S.E.3
Johns, K.4
Sielecki, A.5
Betzel, C.6
Sutoh, K.7
James, M.N.G.8
-
38
-
-
0004016501
-
Comparison of Simple Potential Functions for Simulating Liquid Water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79, 926-935
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
39
-
-
4243606192
-
Unified Approach for Molecular Dynamics and Density-Functional Theory
-
Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
40
-
-
0029011701
-
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
41
-
-
2942532422
-
Development and Testing of a General Amber Force Field
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of a General Amber Force Field J. Comput. Chem. 2004, 25, 1157-1174
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
42
-
-
3042524904
-
A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model
-
Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model J. Phys. Chem. 1993, 97, 10269-10280
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
43
-
-
0000388705
-
Lincs: A Linear Constraint Solver for Molecular Simulations
-
Hess, G.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. Lincs: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1997, 18, 1463-1472
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 1463-1472
-
-
Hess, G.1
Bekker, H.2
Berendsen, H.J.C.3
Fraaije, J.G.E.M.4
-
44
-
-
27344454932
-
Gromacs: Fast, Flexible and Free
-
Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. Gromacs: Fast, Flexible and Free J. Comput. Chem. 2005, 26, 1701-1718
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1701-1718
-
-
Van Der Spoel, D.1
Lindahl, E.2
Hess, B.3
Groenhof, G.4
Mark, A.E.5
Berendsen, H.J.C.6
-
45
-
-
0037156101
-
A Hamiltonian Electrostatic Coupling Scheme for Hybrid Car-Parrinello Molecular Dynamics Simulations
-
Laio, A.; VandeVondele, J.; Rothlisberger, U. A Hamiltonian Electrostatic Coupling Scheme for Hybrid Car-Parrinello Molecular Dynamics Simulations J. Chem. Phys. 2002, 116, 6941-6947
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 6941-6947
-
-
Laio, A.1
Vandevondele, J.2
Rothlisberger, U.3
-
46
-
-
84856474028
-
-
I.B.M. Corporation and Max-Planck Institut: Armonk, New York, and Stuttgart, Germany
-
Parrinello, M.; Andreoni, W.; Curioni, A. CPMD; I.B.M. Corporation and Max-Planck Institut: Armonk, New York, and Stuttgart, Germany, 2000.
-
(2000)
CPMD
-
-
Parrinello, M.1
Andreoni, W.2
Curioni, A.3
-
47
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
48
-
-
0345491105
-
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density
-
Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
49
-
-
0036286854
-
The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
-
Carloni, P.; Rothlisberger, U.; Parrinello, M. The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems Acc. Chem. Res. 2002, 35, 455-464
-
(2002)
Acc. Chem. Res.
, vol.35
, pp. 455-464
-
-
Carloni, P.1
Rothlisberger, U.2
Parrinello, M.3
-
50
-
-
35348972491
-
Computational Study of the Phosphoryl Transfer Catalyzed by a Cyclin-Dependent Kinase
-
De Vivo, M.; Cavalli, A.; Carloni, P.; Recanatini, M. Computational Study of the Phosphoryl Transfer Catalyzed by a Cyclin-Dependent Kinase Chemistry 2007, 13, 8437-8444
-
(2007)
Chemistry
, vol.13
, pp. 8437-8444
-
-
De Vivo, M.1
Cavalli, A.2
Carloni, P.3
Recanatini, M.4
-
51
-
-
50249094329
-
Phosphodiester Cleavage in Ribonuclease H Occurs via an Associative Two-Metal-Aided Catalytic Mechanism
-
De Vivo, M.; Dal Peraro, M.; Klein, M. L. Phosphodiester Cleavage in Ribonuclease H Occurs via an Associative Two-Metal-Aided Catalytic Mechanism J. Am. Chem. Soc. 2008, 130, 10955-10962
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 10955-10962
-
-
De Vivo, M.1
Dal Peraro, M.2
Klein, M.L.3
-
52
-
-
22944433884
-
Variational Optimization of Effective Atom Centered Potentials for Molecular Properties
-
von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Variational Optimization of Effective Atom Centered Potentials for Molecular Properties J. Chem. Phys. 2005, 122, 14113
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 14113
-
-
Von Lilienfeld, O.A.1
Tavernelli, I.2
Rothlisberger, U.3
Sebastiani, D.4
-
53
-
-
33646658147
-
Efficient Pseudopotentials for Plane-Wave Calculations. II. Operators for Fast Iterative Diagonalization
-
Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations. II. Operators for Fast Iterative Diagonalization Phys. Rev. B.: Condens. Matter Mater. Phys. 1991, 43, 8861-8869
-
(1991)
Phys. Rev. B.: Condens. Matter Mater. Phys.
, vol.43
, pp. 8861-8869
-
-
Troullier, N.1
Martins, J.L.2
-
55
-
-
83755162490
-
Catalytic Itinerary in 1,3-1,4-beta-Glucanase Unraveled by QM/MM Metadynamics. Charge is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State
-
Biarnes, X.; Ardevol, A.; Iglesias-Fernandez, J.; Planas, A.; Rovira, C. Catalytic Itinerary in 1,3-1,4-beta-Glucanase Unraveled by QM/MM Metadynamics. Charge Is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State J. Am. Chem. Soc. 2011, 133, 20301-20309
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 20301-20309
-
-
Biarnes, X.1
Ardevol, A.2
Iglesias-Fernandez, J.3
Planas, A.4
Rovira, C.5
-
56
-
-
80054704511
-
Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems
-
Brunk, E.; Ashari, N.; Athri, P.; Campomanes, P.; de Carvalho, F. F.; Curchod, B. F. E.; Diamantis, P.; Doemer, M.; Garrec, J.; Laktionov, A.; Micciarelli, M.; Neri, M.; Palermo, G.; Penfold, T. J.; Vanni, S.; Tavernelli, I.; Rothlisberger, U. Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems Chimia 2011, 65, 667-671
-
(2011)
Chimia
, vol.65
, pp. 667-671
-
-
Brunk, E.1
Ashari, N.2
Athri, P.3
Campomanes, P.4
De Carvalho, F.F.5
Curchod, B.F.E.6
Diamantis, P.7
Doemer, M.8
Garrec, J.9
Laktionov, A.10
Micciarelli, M.11
Neri, M.12
Palermo, G.13
Penfold, T.J.14
Vanni, S.15
Tavernelli, I.16
Rothlisberger, U.17
-
57
-
-
33846245591
-
Proton Shuttles and Phosphatase Activity in Soluble Epoxide Hydrolase
-
De Vivo, M.; Ensing, B.; Dal Peraro, M.; Gomez, G. A.; Christianson, D. W.; Klein, M. L. Proton Shuttles and Phosphatase Activity in Soluble Epoxide Hydrolase J. Am. Chem. Soc. 2007, 129, 387-394
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 387-394
-
-
De Vivo, M.1
Ensing, B.2
Dal Peraro, M.3
Gomez, G.A.4
Christianson, D.W.5
Klein, M.L.6
-
58
-
-
84873655744
-
Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase
-
Palermo, G.; Stenta, M.; Cavalli, A.; Dal Peraro, M.; De Vivo, M. Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase J. Chem. Theory Comput. 2013, 9, 857-862
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 857-862
-
-
Palermo, G.1
Stenta, M.2
Cavalli, A.3
Dal Peraro, M.4
De Vivo, M.5
-
59
-
-
0001538909
-
Canonical Dynamics - Equilibrium Phase-Space Distributions
-
Hoover, W. G. Canonical Dynamics-Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
60
-
-
84855241206
-
An Extension of the Canonical Ensemble Molecular-Dynamics Method
-
Nose, S. An Extension of the Canonical Ensemble Molecular-Dynamics Method Mol. Phys. 1986, 57, 187-191
-
(1986)
Mol. Phys.
, vol.57
, pp. 187-191
-
-
Nose, S.1
-
61
-
-
51349143217
-
Structure-Guided Inhibitor Design for Human FAAH by Interspecies Active Site Conversion
-
Mileni, M.; Johnson, D. S.; Wang, Z.; Everdeen, D. S.; Liimatta, M.; Pabst, B.; Bhattacharya, K.; Nugent, R. A.; Kamtekar, S.; Cravatt, B. F.; Ahn, K.; Stevens, R. C. Structure-Guided Inhibitor Design for Human FAAH by Interspecies Active Site Conversion Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 12820-12824
-
(2008)
Proc. Natl. Acad. Sci. U. S. A.
, vol.105
, pp. 12820-12824
-
-
Mileni, M.1
Johnson, D.S.2
Wang, Z.3
Everdeen, D.S.4
Liimatta, M.5
Pabst, B.6
Bhattacharya, K.7
Nugent, R.A.8
Kamtekar, S.9
Cravatt, B.F.10
Ahn, K.11
Stevens, R.C.12
-
62
-
-
57349170752
-
Discovery and Development of Fatty Acid Amide Hydrolase (FAAH) Inhibitors
-
Seierstad, M.; Breitenbucher, J. G. Discovery and Development of Fatty Acid Amide Hydrolase (FAAH) Inhibitors J. Med. Chem. 2008, 51, 7327-7343
-
(2008)
J. Med. Chem.
, vol.51
, pp. 7327-7343
-
-
Seierstad, M.1
Breitenbucher, J.G.2
-
63
-
-
0346726109
-
How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations
-
Garcia-Viloca, M.; Gao, J.; Karplus, M.; Truhlar, D. G. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations Science 2004, 303, 186-195
-
(2004)
Science
, vol.303
, pp. 186-195
-
-
Garcia-Viloca, M.1
Gao, J.2
Karplus, M.3
Truhlar, D.G.4
-
64
-
-
33645801770
-
Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling
-
Masgrau, L.; Roujeinikova, A.; Johannissen, L. O.; Hothi, P.; Basran, J.; Ranaghan, K. E.; Mulholland, A. J.; Sutcliffe, M. J.; Scrutton, N. S.; Leys, D. Atomic Description of an Enzyme Reaction Dominated by Proton Tunneling Science 2006, 312, 237-241
-
(2006)
Science
, vol.312
, pp. 237-241
-
-
Masgrau, L.1
Roujeinikova, A.2
Johannissen, L.O.3
Hothi, P.4
Basran, J.5
Ranaghan, K.E.6
Mulholland, A.J.7
Sutcliffe, M.J.8
Scrutton, N.S.9
Leys, D.10
-
65
-
-
34547659973
-
Chemical Accuracy in QM/MM Calculations on Enzyme-Catalysed Reactions
-
Mulholland, A. J. Chemical Accuracy in QM/MM Calculations on Enzyme-Catalysed Reactions. Chem. Cent. J. 2007, 1.
-
(2007)
Chem. Cent. J.
, vol.1
-
-
Mulholland, A.J.1
-
66
-
-
34250817103
-
A New Mixing of Hartree-Fock and Local Density-Functional Theories
-
Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372-1377
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
67
-
-
33645716728
-
Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer
-
Kim, K.; Jordan, K. D. Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer J. Phys. Chem. 1994, 98, 10089-10094
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 10089-10094
-
-
Kim, K.1
Jordan, K.D.2
-
68
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
Stephens, P. J.; Devlin, C. F.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, C.F.2
Chabalowski, C.F.3
Frisch, M.J.4
-
69
-
-
0034606403
-
Fatty Acid Amide Hydrolase Substrate Specificity
-
Boger, D. L.; Fecik, R. A.; Patterson, J. E.; Miyauchi, H.; Patricelli, M. P.; Cravatt, B. F. Fatty Acid Amide Hydrolase Substrate Specificity Bioorg. Med. Chem. Lett. 2000, 10, 2613-2616
-
(2000)
Bioorg. Med. Chem. Lett.
, vol.10
, pp. 2613-2616
-
-
Boger, D.L.1
Fecik, R.A.2
Patterson, J.E.3
Miyauchi, H.4
Patricelli, M.P.5
Cravatt, B.F.6
-
70
-
-
0003463819
-
-
Wiley: Hoboken, NJ
-
Greenberg, A.; Breneman, C. M.; Liebman, J. F. The Amide Linkage: Structural Significance in Chemistry, Biochemistry, and Materials Science; Wiley: Hoboken, NJ, 2000.
-
(2000)
The Amide Linkage: Structural Significance in Chemistry, Biochemistry, and Materials Science
-
-
Greenberg, A.1
Breneman, C.M.2
Liebman, J.F.3
-
71
-
-
36048978697
-
Novel Mechanistic Class of Fatty Acid Amide Hydrolase Inhibitors with Remarkable Selectivity
-
Ahn, K.; Johnson, D. S.; Fitzgerald, L. R.; Liimatta, M.; Arendse, A.; Stevenson, T.; Lund, E. T.; Nugent, R. A.; Nomanbhoy, T. K.; Alexander, J. P.; Cravatt, B. F. Novel Mechanistic Class of Fatty Acid Amide Hydrolase Inhibitors with Remarkable Selectivity Biochemistry 2007, 46, 13019-13030
-
(2007)
Biochemistry
, vol.46
, pp. 13019-13030
-
-
Ahn, K.1
Johnson, D.S.2
Fitzgerald, L.R.3
Liimatta, M.4
Arendse, A.5
Stevenson, T.6
Lund, E.T.7
Nugent, R.A.8
Nomanbhoy, T.K.9
Alexander, J.P.10
Cravatt, B.F.11
-
72
-
-
0036409093
-
An Alternative Mechanism for Amidase Signature Enzymes
-
Labahn, J.; Neumann, S.; Buldt, G.; Kula, M. R.; Granzin, J. An Alternative Mechanism for Amidase Signature Enzymes J. Mol. Biol. 2002, 322, 1053-1064
-
(2002)
J. Mol. Biol.
, vol.322
, pp. 1053-1064
-
-
Labahn, J.1
Neumann, S.2
Buldt, G.3
Kula, M.R.4
Granzin, J.5
-
73
-
-
0043092112
-
Characterization of a Novel Ser-cisSer-Lys Catalytic Triad in Comparison with the Classical Ser-His-Asp Triad
-
Shin, S.; Yun, Y. S.; Koo, H. M.; Kim, Y. S.; Choi, K. Y.; Oh, B. H. Characterization of a Novel Ser-cisSer-Lys Catalytic Triad in Comparison with the Classical Ser-His-Asp Triad J. Biol. Chem. 2003, 278, 24937-24943
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 24937-24943
-
-
Shin, S.1
Yun, Y.S.2
Koo, H.M.3
Kim, Y.S.4
Choi, K.Y.5
Oh, B.H.6
-
74
-
-
0344631102
-
Crystal Structure of Enteropeptidase Light Chain Complexed with an Analog of the Trypsinogen Activation Peptide
-
Lu, D. S.; Futterer, K.; Korolev, S.; Zheng, X. L.; Tan, K.; Waksman, G.; Sadler, J. E. Crystal Structure of Enteropeptidase Light Chain Complexed with an Analog of the Trypsinogen Activation Peptide J. Mol. Biol. 1999, 292, 361-373
-
(1999)
J. Mol. Biol.
, vol.292
, pp. 361-373
-
-
Lu, D.S.1
Futterer, K.2
Korolev, S.3
Zheng, X.L.4
Tan, K.5
Waksman, G.6
Sadler, J.E.7
-
75
-
-
0030794907
-
Crystal Structures of Bovine Chymotrypsin and Trypsin Complexed to the Inhibitor Domain of Alzheimers Amyloid Beta-Protein Precursor (APPI) and Basic Pancreatic Trypsin Inhibitor (BPTI): Engineering of Inhibitors with Altered Specificities
-
Scheidig, A. J.; Hynes, T. R.; Pelletier, L. A.; Wells, J. A.; Kossiakoff, A. A. Crystal Structures of Bovine Chymotrypsin and Trypsin Complexed to the Inhibitor Domain of Alzheimers Amyloid Beta-Protein Precursor (APPI) and Basic Pancreatic Trypsin Inhibitor (BPTI): Engineering of Inhibitors with Altered Specificities Protein Sci. 1997, 6, 1806-1824
-
(1997)
Protein Sci.
, vol.6
, pp. 1806-1824
-
-
Scheidig, A.J.1
Hynes, T.R.2
Pelletier, L.A.3
Wells, J.A.4
Kossiakoff, A.A.5
-
76
-
-
0035847042
-
Structures of Prolyl Oligopeptidase Substrate/Inhibitor Complexes - Use of Inhibitor Binding for Titration of the Catalytic Histidine Residue
-
Fulop, V.; Szeltner, Z.; Renner, V.; Polgar, L. Structures of Prolyl Oligopeptidase Substrate/Inhibitor Complexes-Use of Inhibitor Binding for Titration of the Catalytic Histidine Residue J. Biol. Chem. 2001, 276, 1262-1266
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 1262-1266
-
-
Fulop, V.1
Szeltner, Z.2
Renner, V.3
Polgar, L.4
-
77
-
-
78649901973
-
Crystal Structure of Leishmania major Oligopeptidase B Gives Insight into the Enzymatic Properties of a Trypanosomatid Virulence Factor
-
McLuskey, K.; Paterson, N. G.; Bland, N. D.; Isaacs, N. W.; Mottram, J. C. Crystal Structure of Leishmania major Oligopeptidase B Gives Insight into the Enzymatic Properties of a Trypanosomatid Virulence Factor J. Biol. Chem. 2010, 285, 39249-39259
-
(2010)
J. Biol. Chem.
, vol.285
, pp. 39249-39259
-
-
McLuskey, K.1
Paterson, N.G.2
Bland, N.D.3
Isaacs, N.W.4
Mottram, J.C.5
-
78
-
-
0034057987
-
Structural Study of the Complex between Human Pepsin and a Phosphorus-Containing Peptidic Transition-State Analog
-
Fujinaga, M.; Cherney, M. M.; Tarasova, N. I.; Bartlett, P. A.; Hanson, J. E.; James, M. N. G. Structural Study of the Complex Between Human Pepsin and a Phosphorus-Containing Peptidic Transition-State Analog Acta Crystallogr. D 2000, 56, 272-279
-
(2000)
Acta Crystallogr. D
, vol.56
, pp. 272-279
-
-
Fujinaga, M.1
Cherney, M.M.2
Tarasova, N.I.3
Bartlett, P.A.4
Hanson, J.E.5
James, M.N.G.6
-
79
-
-
0027390479
-
X-ray Crystallographic Structure of a Papain Leupeptin Complex
-
Schroder, E.; Phillips, C.; Garman, E.; Harlos, K.; Crawford, C. X-ray Crystallographic Structure of a Papain Leupeptin Complex FEBS Lett. 1993, 315, 38-42
-
(1993)
FEBS Lett.
, vol.315
, pp. 38-42
-
-
Schroder, E.1
Phillips, C.2
Garman, E.3
Harlos, K.4
Crawford, C.5
-
80
-
-
84857561891
-
A Catalytic Mechanism for Cysteine N-terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations
-
Lodola, A.; Branduardi, D.; De Vivo, M.; Capoferri, L.; Mor, M.; Piomelli, D.; Cavalli, A. A Catalytic Mechanism for Cysteine N-terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations PLoS One 2012, 7, e32397
-
(2012)
PLoS One
, vol.7
, pp. 32397
-
-
Lodola, A.1
Branduardi, D.2
De Vivo, M.3
Capoferri, L.4
Mor, M.5
Piomelli, D.6
Cavalli, A.7
-
81
-
-
0029894114
-
Studies on the Hydrolytic Properties of (Serine) Carboxypeptidase y
-
Stennicke, H. R.; Mortensen, U. H.; Breddam, K. Studies on the Hydrolytic Properties of (Serine) Carboxypeptidase Y Biochemistry 1996, 35, 7131-7141
-
(1996)
Biochemistry
, vol.35
, pp. 7131-7141
-
-
Stennicke, H.R.1
Mortensen, U.H.2
Breddam, K.3
-
82
-
-
0023646303
-
The Catalytic Mechanism of Aspartic Proteinases
-
Pearl, L. H. The Catalytic Mechanism of Aspartic Proteinases FEBS Lett. 1987, 214, 8-12
-
(1987)
FEBS Lett.
, vol.214
, pp. 8-12
-
-
Pearl, L.H.1
-
83
-
-
27744506564
-
N-Hydroxyurea as Zinc Binding Group in Matrix Metalloproteinase Inhibition: Mode of Binding in a Complex with MMP-8
-
Campestre, C.; Agamennone, M.; Tortorella, P.; Preziuso, S.; Biasone, A.; Gavuzzo, E.; Pochetti, G.; Mazza, F.; Hiller, O.; Tschesche, H.; Consalvi, V.; Gallina, C. N-Hydroxyurea as Zinc Binding Group in Matrix Metalloproteinase Inhibition: Mode of Binding in a Complex with MMP-8 Bioorg. Med. Chem. Lett. 2006, 16, 20-24
-
(2006)
Bioorg. Med. Chem. Lett.
, vol.16
, pp. 20-24
-
-
Campestre, C.1
Agamennone, M.2
Tortorella, P.3
Preziuso, S.4
Biasone, A.5
Gavuzzo, E.6
Pochetti, G.7
Mazza, F.8
Hiller, O.9
Tschesche, H.10
Consalvi, V.11
Gallina, C.12
-
84
-
-
34247589104
-
Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun
-
Fleming, C. D.; Edwards, C. C.; Kirby, S. D.; Maxwell, D. M.; Potter, P. M.; Cerasoli, D. M.; Redinbo, M. R. Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun Biochemistry 2007, 46, 5063-5071
-
(2007)
Biochemistry
, vol.46
, pp. 5063-5071
-
-
Fleming, C.D.1
Edwards, C.C.2
Kirby, S.D.3
Maxwell, D.M.4
Potter, P.M.5
Cerasoli, D.M.6
Redinbo, M.R.7
-
85
-
-
0029417196
-
Crystallographic and Molecular-Modeling Studies of Lipase B from Candida Antarctica Reveal a Stereospecificity Pocket for Secondary Alcohols
-
Uppenberg, J.; Ohrner, N.; Norin, M.; Hult, K.; Kleywegt, G. J.; Patkar, S.; Waagen, V.; Anthonsen, T.; Jones, T. A. Crystallographic and Molecular-Modeling Studies of Lipase B from Candida Antarctica Reveal a Stereospecificity Pocket for Secondary Alcohols Biochemistry 1995, 34, 16838-16851
-
(1995)
Biochemistry
, vol.34
, pp. 16838-16851
-
-
Uppenberg, J.1
Ohrner, N.2
Norin, M.3
Hult, K.4
Kleywegt, G.J.5
Patkar, S.6
Waagen, V.7
Anthonsen, T.8
Jones, T.A.9
-
86
-
-
80051810428
-
Amidases Have a Hydrogen Bond that Facilitates Nitrogen Inversion, but Esterases Have Not
-
Syren, P. O.; Hult, K. Amidases Have a Hydrogen Bond that Facilitates Nitrogen Inversion, but Esterases Have Not ChemCatChem 2011, 3, 853-860
-
(2011)
ChemCatChem
, vol.3
, pp. 853-860
-
-
Syren, P.O.1
Hult, K.2
-
87
-
-
74049115832
-
X-ray Crystallographic Analysis of the 6-Aminohexanoate Cyclic Dimer Hydrolase Catalytic Mechanism and Evolution of an Enzyme Responsible for Nylon-6 Byproduct Degradation
-
Yasuhira, K.; Shibata, N.; Mongami, G.; Uedo, Y.; Atsumi, Y.; Kawashima, Y.; Hibino, A.; Tanaka, Y.; Lee, Y. H.; Kato, D.; Takeo, M.; Higuchi, Y.; Negoro, S. X-ray Crystallographic Analysis of the 6-Aminohexanoate Cyclic Dimer Hydrolase Catalytic Mechanism and Evolution of an Enzyme Responsible for Nylon-6 Byproduct Degradation J. Biol. Chem. 2010, 285, 1239-1248
-
(2010)
J. Biol. Chem.
, vol.285
, pp. 1239-1248
-
-
Yasuhira, K.1
Shibata, N.2
Mongami, G.3
Uedo, Y.4
Atsumi, Y.5
Kawashima, Y.6
Hibino, A.7
Tanaka, Y.8
Lee, Y.H.9
Kato, D.10
Takeo, M.11
Higuchi, Y.12
Negoro, S.13
-
88
-
-
0025938822
-
Comparison of the Structures of Three Carboxypeptidase A-Phosphonate Complexes Determined by X-ray Crystallography
-
Kim, H.; Lipscomb, W. N. Comparison of the Structures of Three Carboxypeptidase A-Phosphonate Complexes Determined by X-ray Crystallography Biochemistry 1991, 30, 8171-80
-
(1991)
Biochemistry
, vol.30
, pp. 8171-8180
-
-
Kim, H.1
Lipscomb, W.N.2
-
89
-
-
66049093465
-
Reaction Mechanism of Glutamate Carboxypeptidase II Revealed by Mutagenesis, X-ray Crystallography, and Computational Methods
-
Klusak, V.; Barinka, C.; Plechanovova, A.; Mlcochova, P.; Konvalinka, J.; Rulisek, L.; Lubkowski, J. Reaction Mechanism of Glutamate Carboxypeptidase II Revealed by Mutagenesis, X-ray Crystallography, and Computational Methods Biochemistry 2009, 48, 4126-4138
-
(2009)
Biochemistry
, vol.48
, pp. 4126-4138
-
-
Klusak, V.1
Barinka, C.2
Plechanovova, A.3
Mlcochova, P.4
Konvalinka, J.5
Rulisek, L.6
Lubkowski, J.7
-
90
-
-
0035850792
-
Crystal Structures of Penicillin Acylase Enzyme-Substrate Complexes: Structural Insights into the Catalytic Mechanism
-
McVey, C. E.; Walsh, M. A.; Dodson, G. G.; Wilson, K. S.; Brannigan, J. A. Crystal Structures of Penicillin Acylase Enzyme-Substrate Complexes: Structural Insights into the Catalytic Mechanism J. Mol. Biol. 2001, 313, 139-150
-
(2001)
J. Mol. Biol.
, vol.313
, pp. 139-150
-
-
McVey, C.E.1
Walsh, M.A.2
Dodson, G.G.3
Wilson, K.S.4
Brannigan, J.A.5
-
91
-
-
17144405290
-
Conjugated Bile Acid Hydrolase is a Tetrameric N-Terminal Thiol Hydrolase with Specific Recognition of its Cholyl but not of its Tauryl Product
-
Rossocha, M.; Schultz-Heienbrok, R.; von Moeller, H.; Coleman, J. P.; Saenger, W. Conjugated Bile Acid Hydrolase is a Tetrameric N-Terminal Thiol Hydrolase with Specific Recognition of its Cholyl but not of its Tauryl Product Biochemistry 2005, 44, 5739-5748
-
(2005)
Biochemistry
, vol.44
, pp. 5739-5748
-
-
Rossocha, M.1
Schultz-Heienbrok, R.2
Von Moeller, H.3
Coleman, J.P.4
Saenger, W.5
-
92
-
-
0043092112
-
Characterization of a Novel Ser-cisSer-Lys Catalytic Triad in Comparison with the Classical Ser-His-Asp Triad
-
Shin, S.; Yun, Y. S.; Koo, H. M.; Kim, Y. S.; Choi, K. Y.; Oh, B. H. Characterization of a Novel Ser-cisSer-Lys Catalytic Triad in Comparison with the Classical Ser-His-Asp Triad J. Biol. Chem. 2003, 278, 24937-24943
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 24937-24943
-
-
Shin, S.1
Yun, Y.S.2
Koo, H.M.3
Kim, Y.S.4
Choi, K.Y.5
Oh, B.H.6
-
93
-
-
0026550733
-
Catalysis at the Interface: The Anatomy of a Conformational Change in a Triglyceride Lipase
-
Derewenda, U.; Brzozowski, A. M.; Lawson, D. M.; Derewenda, Z. S. Catalysis at the Interface: The Anatomy of a Conformational Change in a Triglyceride Lipase Biochemistry 1992, 31, 1532-1541
-
(1992)
Biochemistry
, vol.31
, pp. 1532-1541
-
-
Derewenda, U.1
Brzozowski, A.M.2
Lawson, D.M.3
Derewenda, Z.S.4
-
94
-
-
84878025107
-
Computational Enzyme Design
-
Kiss, G.; Celebi-Olcum, N.; Moretti, R.; Baker, D.; Houk, K. N. Computational Enzyme Design Angew. Chem., Int. Ed. Engl. 2013, 52, 5700-5725
-
(2013)
Angew. Chem., Int. Ed. Engl.
, vol.52
, pp. 5700-5725
-
-
Kiss, G.1
Celebi-Olcum, N.2
Moretti, R.3
Baker, D.4
Houk, K.N.5
-
95
-
-
79955045990
-
Bridging Quantum Mechanics and Structure-Based Drug Design
-
De Vivo, M. Bridging Quantum Mechanics and Structure-Based Drug Design Frontiers in Bioscience 2011, 16, 1619-1633
-
(2011)
Frontiers in Bioscience
, vol.16
, pp. 1619-1633
-
-
De Vivo, M.1
-
96
-
-
84861164295
-
The Increasing Role of QM/MM in Drug Discovery
-
Christov, C. Karabencheva-Christova, T. Elsevier: Oxford
-
Lodola, A.; De Vivo, M. The Increasing Role of QM/MM in Drug Discovery. In Structural and Mechanistic Enzymology: Bringing Together Experiments and Computing; Christov, C.; Karabencheva-Christova, T., Eds.; Elsevier: Oxford, 2012.
-
(2012)
Structural and Mechanistic Enzymology: Bringing Together Experiments and Computing
-
-
Lodola, A.1
De Vivo, M.2
-
97
-
-
2442618275
-
Biochemical, Crystallographic, and Mutagenic Characterization of Hint, the AMP-Lysine Hydrolase, with Novel Substrates and Inhibitors
-
Krakowiak, A.; Pace, H. C.; Blackburn, G. M.; Adams, M.; Mekhalfia, A.; Kaczmarek, R.; Baraniak, J.; Stec, W. J.; Brenner, C. Biochemical, Crystallographic, and Mutagenic Characterization of Hint, the AMP-Lysine Hydrolase, with Novel Substrates and Inhibitors J. Biol. Chem. 2004, 279, 18711-18716
-
(2004)
J. Biol. Chem.
, vol.279
, pp. 18711-18716
-
-
Krakowiak, A.1
Pace, H.C.2
Blackburn, G.M.3
Adams, M.4
Mekhalfia, A.5
Kaczmarek, R.6
Baraniak, J.7
Stec, W.J.8
Brenner, C.9
-
98
-
-
7244239029
-
Binding, Proteolytic, and Crystallographic Analyses of Mutations at the Protease-Inhibitor Interface of the Subtilisin BPN′/Chymotrypsin Inhibitor 2 Complex
-
Radisky, E. S.; Kwan, G.; Lu, C. J. K.; Koshland, D. E. Binding, Proteolytic, and Crystallographic Analyses of Mutations at the Protease-Inhibitor Interface of the Subtilisin BPN′/Chymotrypsin Inhibitor 2 Complex Biochemistry 2004, 43, 13648-13656
-
(2004)
Biochemistry
, vol.43
, pp. 13648-13656
-
-
Radisky, E.S.1
Kwan, G.2
Lu, C.J.K.3
Koshland, D.E.4
|