-
1
-
-
0037203973
-
Designing non-peptide peptidomimetics in the 21st century: Inhibitors targeting conformational ensembles
-
Bursavich, M. G. & Rich, D. H. Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles. J. Med. Chem. 45, 541-558 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 541-558
-
-
Bursavich, M.G.1
Rich, D.H.2
-
2
-
-
0034863015
-
Manipulation of ligand binding affinity by exploitation of conformational coupling
-
Marvin, J. S. & Hellinga, H. W. Manipulation of ligand binding affinity by exploitation of conformational coupling. Nature Struct. Biol. 8, 795-798 (2001).
-
(2001)
Nature Struct. Biol.
, vol.8
, pp. 795-798
-
-
Marvin, J.S.1
Hellinga, H.W.2
-
3
-
-
0036500833
-
Making a network of hydophobic clusters
-
Baldwin, R. L. Making a network of hydophobic clusters. Science 295, 1657-1658 (2002).
-
(2002)
Science
, vol.295
, pp. 1657-1658
-
-
Baldwin, R.L.1
-
4
-
-
0033102135
-
Renin inhibition by substituted piperidines: A novel paradigm for the inhibition of monomeric aspartyl proteases
-
Oefner, C. et al. Renin inhibition by substituted piperidines: a novel paradigm for the inhibition of monomeric aspartyl proteases. Chem. Biol. 6, 127-131 (1999).
-
(1999)
Chem. Biol.
, vol.6
, pp. 127-131
-
-
Oefner, C.1
-
5
-
-
0028785287
-
Ligand-induced distortion of an active site in thymidylate synthase upon binding anticancer drug 1843U89
-
Weichsel, A. & Montford, W. R. Ligand-induced distortion of an active site in thymidylate synthase upon binding anticancer drug 1843U89. Nature Struct. Biol. 2, 1095-1101 (1995).
-
(1995)
Nature Struct. Biol.
, vol.2
, pp. 1095-1101
-
-
Weichsel, A.1
Montford, W.R.2
-
6
-
-
0037154793
-
A moving story
-
Falke, J. J. A moving story. Science 295, 1480-1481 (2002).
-
(2002)
Science
, vol.295
, pp. 1480-1481
-
-
Falke, J.J.1
-
7
-
-
0037154884
-
Enzyme dynamics during catalysis
-
Eisenmesser, E. Z., Bosco, D. A., Akke, M. & Kern, D. Enzyme dynamics during catalysis. Science 295, 1520-1523 (2002).
-
(2002)
Science
, vol.295
, pp. 1520-1523
-
-
Eisenmesser, E.Z.1
Bosco, D.A.2
Akke, M.3
Kern, D.4
-
8
-
-
0031670902
-
Conformational switching in an aspartic protainase
-
Lee, A. Y., Gulnik, S. V. & Erickson, J. W. Conformational switching in an aspartic protainase. Nature Struct. Biol. 5, 866-871 (1998).
-
(1998)
Nature Struct. Biol.
, vol.5
, pp. 866-871
-
-
Lee, A.Y.1
Gulnik, S.V.2
Erickson, J.W.3
-
9
-
-
0026323860
-
The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analogue inhibitor
-
Rahuel, J., Priestle, J. P. & Grutter, M. G. The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analogue inhibitor. J. Struct. Biol. 107, 227-236 (1991).
-
(1991)
J. Struct. Biol.
, vol.107
, pp. 227-236
-
-
Rahuel, J.1
Priestle, J.P.2
Grutter, M.G.3
-
10
-
-
0029061611
-
Agonist receptor efficacy 1: Mechanisms of efficacy and receptor promiscuity
-
Kenakin, T. Agonist receptor efficacy 1: mechanisms of efficacy and receptor promiscuity. Trends Pharmacol. Sci. 16, 188-192 (1995).
-
(1995)
Trends Pharmacol. Sci.
, vol.16
, pp. 188-192
-
-
Kenakin, T.1
-
11
-
-
0036147568
-
Multiple diverse ligands binding at a single protein site: A matter of pre-existing populations
-
Ma, B., Shatsky, M., Wolfson, H. J. & Nussinov, R. Multiple diverse ligands binding at a single protein site: a matter of pre-existing populations. Protein Sci. 11, 184-197 (2002).
-
(2002)
Protein Sci.
, vol.11
, pp. 184-197
-
-
Ma, B.1
Shatsky, M.2
Wolfson, H.J.3
Nussinov, R.4
-
12
-
-
0028896311
-
A relationship between protein stability and protein function
-
Shoichet, B. K., Baase, W. A., Kuroki, R. & Matthews, B. A relationship between protein stability and protein function. Proc. Natl Acad. Sci. USA 92, 452-456 (1995).
-
(1995)
Proc. Natl. Acad. Sci. USA
, vol.92
, pp. 452-456
-
-
Shoichet, B.K.1
Baase, W.A.2
Kuroki, R.3
Matthews, B.4
-
13
-
-
0028335096
-
Structural mechanisms for domain movements in proteins
-
Gerstein, M., Lesk, A. M. & Chothia, C. Structural mechanisms for domain movements in proteins. Biochemistry 33, 6739-6749 (1994).
-
(1994)
Biochemistry
, vol.33
, pp. 6739-6749
-
-
Gerstein, M.1
Lesk, A.M.2
Chothia, C.3
-
14
-
-
0033559918
-
Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis
-
Davis, A. M. & Teague, S. J. Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis, Angew. Chem. Int. Ed. Engl. 38, 736-749 (1999).
-
(1999)
Angew. Chem. Int. Ed. Engl.
, vol.38
, pp. 736-749
-
-
Davis, A.M.1
Teague, S.J.2
-
15
-
-
0033103478
-
Structure of acetycholinesterase complexed with E2020 (Aricept): Implications for the design of new anti-Alzheimer drugs
-
Kryger, G., Silman, I. & Sussman, J. L. Structure of acetycholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs. Structure 7, 297-307 (1999).
-
(1999)
Structure
, vol.7
, pp. 297-307
-
-
Kryger, G.1
Silman, I.2
Sussman, J.L.3
-
16
-
-
0028053256
-
Positions of His-64 and a bound water in human carbonic anhydrase II upon binding three structurally related inhibitors
-
Smith, G. M. et al. Positions of His-64 and a bound water in human carbonic anhydrase II upon binding three structurally related inhibitors. Protein Sci. 3, 118-125 (1994).
-
(1994)
Protein Sci.
, vol.3
, pp. 118-125
-
-
Smith, G.M.1
-
17
-
-
0024387816
-
Thienothiopyran-2-sulfonamides: Novel topically active carbonic anhydrase inhibitors for the treatment of glaucoma
-
Baldwin, J. J. et al. Thienothiopyran-2-sulfonamides: novel topically active carbonic anhydrase inhibitors for the treatment of glaucoma. J. Med. Chem. 32, 2510-2513 (1989).
-
(1989)
J. Med. Chem.
, vol.32
, pp. 2510-2513
-
-
Baldwin, J.J.1
-
18
-
-
0033945085
-
Three-dimensional structures of Drosophilia melanogaster acetylcholinesterase and of its complexes with two potent inhibitors
-
Harel, M. et al. Three-dimensional structures of Drosophilia melanogaster acetylcholinesterase and of its complexes with two potent inhibitors. Protein Sci. 9, 1063-1072 (2000).
-
(2000)
Protein Sci.
, vol.9
, pp. 1063-1072
-
-
Harel, M.1
-
19
-
-
0032710610
-
Increased protein backbone conformational entropy upon hydrophobic ligand binding
-
Zidek, L., Novotny, M. V. & Stone, M. J. Increased protein backbone conformational entropy upon hydrophobic ligand binding. Nature Struct. Biol. 6, 1118-1121 (1999).
-
(1999)
Nature Struct. Biol.
, vol.6
, pp. 1118-1121
-
-
Zidek, L.1
Novotny, M.V.2
Stone, M.J.3
-
20
-
-
0035875882
-
A succession of substrate induced conformational changes ensures the amino acid specificity of Thermus thermophilus prolyl-tRNA synthetase: Comparison with histidyl-tRNA synthetase
-
Yaremchuk, A., Tukalo, M., Grotli, M. & Cusack, S. A succession of substrate induced conformational changes ensures the amino acid specificity of Thermus thermophilus prolyl-tRNA synthetase: comparison with histidyl-tRNA synthetase. J. Mol. Biol. 309, 989-1002 (2001).
-
(2001)
J. Mol. Biol.
, vol.309
, pp. 989-1002
-
-
Yaremchuk, A.1
Tukalo, M.2
Grotli, M.3
Cusack, S.4
-
21
-
-
0035861396
-
The application of thermodynamic methods in drug design
-
Velazquez-Campoy, A., Luque, I. & Freire, E. The application of thermodynamic methods in drug design. Thermochimica Acta 380, 217-227 (2001).
-
(2001)
Thermochimica Acta
, vol.380
, pp. 217-227
-
-
Velazquez-Campoy, A.1
Luque, I.2
Freire, E.3
-
22
-
-
0034656949
-
Side-chain flexibility in proteins upon ligand binding
-
Najmanovich, R., Kuttner, J., Sobolev, V. & Edelman, M. Side-chain flexibility in proteins upon ligand binding. Proteins 39, 261-268 (2000).
-
(2000)
Proteins
, vol.39
, pp. 261-268
-
-
Najmanovich, R.1
Kuttner, J.2
Sobolev, V.3
Edelman, M.4
-
23
-
-
0028947588
-
High resolution structures of HIV-1RT from four RT-inhibitor complexes
-
Ren, J. et al. High resolution structures of HIV-1RT from four RT-inhibitor complexes. Nature Struct. Biol. 2, 293-302 (1995).
-
(1995)
Nature Struct. Biol.
, vol.2
, pp. 293-302
-
-
Ren, J.1
-
24
-
-
0034127176
-
Rational design of potent human transthyretin amyloid disease inhibitors
-
Klabunde, T. et al. Rational design of potent human transthyretin amyloid disease inhibitors. Nature Struct. Biol. 312-321 (2000).
-
(2000)
Nature Struct. Biol.
, pp. 312-321
-
-
Klabunde, T.1
-
25
-
-
0028271687
-
Structure of the binding site for nonnucleoside inhibitors of the reverse transcriptase of human immunodeficiency virus type 1
-
Smerdon, S. J. et al. Structure of the binding site for nonnucleoside inhibitors of the reverse transcriptase of human immunodeficiency virus type 1. Proc. Natl Acad. Sci. USA 91, 3911-3915 (1994).
-
(1994)
Proc. Natl. Acad. Sci. USA
, vol.91
, pp. 3911-3915
-
-
Smerdon, S.J.1
-
26
-
-
0028924567
-
Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors
-
Esnouf, R. et al. Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors. Nature Struct. Biol. 2, 303-308 (1995).
-
(1995)
Nature Struct. Biol.
, vol.2
, pp. 303-308
-
-
Esnouf, R.1
-
27
-
-
0034660681
-
A new allosteric site in glycogen phosphorylase b as a target for drug interactions
-
Oikonomakos, N. G., Skamnaki, V. T., Tsitsanou, K. E., Gavalas, N. G. & Johnson, L. N. A new allosteric site in glycogen phosphorylase b as a target for drug interactions. Structure 8, 575-584 (2000).
-
(2000)
Structure
, vol.8
, pp. 575-584
-
-
Oikonomakos, N.G.1
Skamnaki, V.T.2
Tsitsanou, K.E.3
Gavalas, N.G.4
Johnson, L.N.5
-
28
-
-
12644289292
-
The structure of glycogen phosphorylase b with an alkyl-dihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor
-
Zographos, S. E. et al. The structure of glycogen phosphorylase b with an alkyl-dihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor. Structure 5, 1413-1425 (1997).
-
(1997)
Structure
, vol.5
, pp. 1413-1425
-
-
Zographos, S.E.1
-
29
-
-
0037194657
-
Anilinoquinazoline inhibitors of fructose 1,6-bisphosphatase bind at a novel allosteric site: Synthesis, in vitro characterization, and X-ray crystallography
-
Wright, S. W. et al. Anilinoquinazoline inhibitors of fructose 1,6-bisphosphatase bind at a novel allosteric site: synthesis, in vitro characterization, and X-ray crystallography. J. Med. Chem. 45, 3865-3877 (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 3865-3877
-
-
Wright, S.W.1
-
30
-
-
0026785750
-
Allosteric modifiers of hemoglobin: 2-[4-[[(3,5-disubstituted anilino)carbonyl]methyl]phenoxy]-2-methylpropionic acid derivatives that lower the oxygen affinity of hemoglobin in red cell suspensions, in whole blood, and in vivo in rats
-
Abraham, D. J. et al. Allosteric modifiers of hemoglobin: 2-[4-[[(3,5-disubstituted anilino)carbonyl]methyl]phenoxy]-2-methylpropionic acid derivatives that lower the oxygen affinity of hemoglobin in red cell suspensions, in whole blood, and in vivo in rats. Biochemistry 31, 9141-9149 (1992).
-
(1992)
Biochemistry
, vol.31
, pp. 9141-9149
-
-
Abraham, D.J.1
-
31
-
-
18344395134
-
Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site
-
Pargellis, C. et al. Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site. Nature Struct. Biol. 9, 268-272 (2002).
-
(2002)
Nature Struct. Biol.
, vol.9
, pp. 268-272
-
-
Pargellis, C.1
-
32
-
-
0026752611
-
Mechanism of inhibition of cholinesterases by huperzine A
-
Ashani, Y., Peggins, J. O. III. & Doctor, B. P. Mechanism of inhibition of cholinesterases by huperzine A. Biochem. Biophys. Res. Common. 184, 719-726 (1992).
-
(1992)
Biochem. Biophys. Res. Common.
, vol.184
, pp. 719-726
-
-
Ashani, Y.1
Peggins III, J.O.2
Doctor, B.P.3
-
33
-
-
0033373210
-
Oseltamivir phosphate: Anti-influenza, neuraminidase (sialidase) inhibitor
-
Graul, A., Leeson, P. A. & Castaner, J. Oseltamivir phosphate: anti-influenza, neuraminidase (sialidase) inhibitor Drugs Future 24, 1189-1202 (1999).
-
(1999)
Drugs Future
, vol.24
, pp. 1189-1202
-
-
Graul, A.1
Leeson, P.A.2
Castaner, J.3
-
34
-
-
0036894107
-
Mechanism by which mutations at His274 alter sensitivity of influenza A virus N1 neuraminidase to oseltamivir carboxylate and zanamivir
-
Wang, M. Z., Tai, C. Y. & Mendel, D. B. Mechanism by which mutations at His274 alter sensitivity of influenza A virus N1 neuraminidase to oseltamivir carboxylate and zanamivir. Antimicrob. Agents Chemother. 46, 3809-3816 (2002).
-
(2002)
Antimicrob. Agents Chemother.
, vol.46
, pp. 3809-3816
-
-
Wang, M.Z.1
Tai, C.Y.2
Mendel, D.B.3
-
35
-
-
0022382640
-
Stoichiometry and kinetics of the interaction of prostaglandin H synthase with anti-inflammatory agents
-
Kulmacz, R. & Lands, W. E. M. Stoichiometry and kinetics of the interaction of prostaglandin H synthase with anti-inflammatory agents. J. Biol. Chem. 260, 12572-12578 (1985).
-
(1985)
J. Biol. Chem.
, vol.260
, pp. 12572-12578
-
-
Kulmacz, R.1
Lands, W.E.M.2
-
36
-
-
0033136768
-
Kinetic basis for selective inhibition of cyclooxygenases
-
Gierse, J. K., Koboldt, C. M., Walker, M. C. Seibert, K. & Isakson, P. C. Kinetic basis for selective inhibition of cyclooxygenases. Biochem. J. 339, 607-614 (1999).
-
(1999)
Biochem. J.
, vol.339
, pp. 607-614
-
-
Gierse, J.K.1
Koboldt, C.M.2
Walker, M.C.3
Seibert, K.4
Isakson, P.C.5
-
37
-
-
0034813214
-
Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase 1,2
-
Fritz, T. A., Tondi, D., Finer-Moore, J. S., Costi, M. P. & Stroud, R. M. Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase 1,2. Chem. Biol. 8, 981-995 (2001).
-
(2001)
Chem. Biol.
, vol.8
, pp. 981-995
-
-
Fritz, T.A.1
Tondi, D.2
Finer-Moore, J.S.3
Costi, M.P.4
Stroud, R.M.5
-
38
-
-
0037457982
-
Conformational dynamics along an enzymatic reaction pathway: Thymidylate synthase, 'the movie'
-
Stroud, R. M. & Finer-Moore, J. S. Conformational dynamics along an enzymatic reaction pathway: thymidylate synthase, 'the movie'. Biochemistry 42, 239-247 (2003).
-
(2003)
Biochemistry
, vol.42
, pp. 239-247
-
-
Stroud, R.M.1
Finer-Moore, J.S.2
-
39
-
-
0032510373
-
Dihydropyrancarboxamides related to zanamivir: A new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B
-
Taylor, N. R. et al. Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B. J. Med. Chem. 41, 798-807 (1998).
-
(1998)
J. Med. Chem.
, vol.41
, pp. 798-807
-
-
Taylor, N.R.1
-
40
-
-
0025761693
-
Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: Factors controlling P-450 substrate hydroxylation
-
Raag, R. & Poulos, T. L. Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation. Biochemistry 30, 2674-2684 (1991).
-
(1991)
Biochemistry
, vol.30
, pp. 2674-2684
-
-
Raag, R.1
Poulos, T.L.2
-
41
-
-
0035933511
-
The human nuclear xenobiotic receptor PXR: Structural determinants of directed promiscuity
-
Watkins, R. E. et al. The human nuclear xenobiotic receptor PXR: Structural determinants of directed promiscuity. Science 292, 2329-2333 (2001).
-
(2001)
Science
, vol.292
, pp. 2329-2333
-
-
Watkins, R.E.1
-
42
-
-
0035824388
-
Structural mechanisms of QacR induction and multidrug recognition
-
Schumacher, M. A. et al. Structural mechanisms of QacR induction and multidrug recognition. Science 294, 2158-2163 (2001).
-
(2001)
Science
, vol.294
, pp. 2158-2163
-
-
Schumacher, M.A.1
-
43
-
-
0035702099
-
Building blocks, hinge bending motions and protein topology
-
Sinha, N., Tsai, C.-J. & Nussinov, R. Building blocks, hinge bending motions and protein topology. J. Biomol. Struct. Dyn. 19, 369-380 (2001).
-
(2001)
J. Biomol. Struct. Dyn.
, vol.19
, pp. 369-380
-
-
Sinha, N.1
Tsai, C.-J.2
Nussinov, R.3
-
44
-
-
0033576601
-
The design of leadlike combinatorial libraries
-
Teague, S. J., Davis, A. M., Leeson, R. D. & Oprea, T. The design of leadlike combinatorial libraries. Angew. Chem. Int. Ed. Engl. 38, 3743 3748 (1999).
-
(1999)
Angew. Chem. Int. Ed. Engl.
, vol.38
, pp. 3743-3748
-
-
Teague, S.J.1
Davis, A.M.2
Leeson, R.D.3
Oprea, T.4
-
45
-
-
0037452709
-
Binding of small molecules to an adaptive protein-protein interface
-
Arkin, M. R. et al. Binding of small molecules to an adaptive protein-protein interface. Proc. Natl Acad. Sci. USA 100, 1603-1608 (2003).
-
(2003)
Proc. Natl. Acad. Sci. USA
, vol.100
, pp. 1603-1608
-
-
Arkin, M.R.1
-
46
-
-
0035853108
-
Crystal structure of cytochrome P450 14α-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors
-
Podust, L. M., Poulos, T. L. & Waterman, M. R. Crystal structure of cytochrome P450 14α-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors. Proc. Natl Acad. Sci. USA 98, 3068-3073 (2001).
-
(2001)
Proc. Natl. Acad. Sci. USA
, vol.98
, pp. 3068-3073
-
-
Podust, L.M.1
Poulos, T.L.2
Waterman, M.R.3
-
47
-
-
0034640387
-
Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding
-
Ren, J. et al. Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding. J. Biol. Chem. 275, 14316-14320 (2000).
-
(2000)
J. Biol. Chem.
, vol.275
, pp. 14316-14320
-
-
Ren, J.1
-
48
-
-
0032562224
-
Domain flexibility in retroviral proteases: Structural implications for drug resistant mutations
-
Rose, R. B., Craik, C. S. & Stroud, R. M. Domain flexibility in retroviral proteases: structural implications for drug resistant mutations. Biochemistry 37, 2607-2621 (1998).
-
(1998)
Biochemistry
, vol.37
, pp. 2607-2621
-
-
Rose, R.B.1
Craik, C.S.2
Stroud, R.M.3
-
49
-
-
0037469148
-
A major role for a set of non-active site mutations in the development of HIV-1 protease drug resistance
-
Muzammil, S., Ross, P & Freire, E. A major role for a set of non-active site mutations in the development of HIV-1 protease drug resistance. Biochemistry 42, 631-638 (2003).
-
(2003)
Biochemistry
, vol.42
, pp. 631-638
-
-
Muzammil, S.1
Ross, P.2
Freire, E.3
-
50
-
-
0035907234
-
Conformational change of elongation factor TO (EF-Tu) induced by antibiotic binding. Crystal structure of the complex between EF-Tu, GDP and aurodox
-
Vogeley, L., Palm, G. J., Mesters, J R. & Hilgenfeld, R. Conformational change of elongation factor TO (EF-Tu) induced by antibiotic binding. Crystal structure of the complex between EF-Tu, GDP and aurodox. J. Biol. Chem. 276, 17149-17155 (2001).
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 17149-17155
-
-
Vogeley, L.1
Palm, G.J.2
Mesters, J.R.3
Hilgenfeld, R.4
-
51
-
-
0033642945
-
Structural stability of binding sites: Consequences for binding affinity and allosteric effects
-
Luque, I. & Freire, E. Structural stability of binding sites: consequences for binding affinity and allosteric effects. Proteins 4, S63-S71 (2000).
-
(2000)
Proteins
, vol.4
-
-
Luque, I.1
Freire, E.2
-
52
-
-
0033670301
-
Deciphering common failures in molecular docking of ligand-protein complexes
-
Verkhivker, G. M. et al. Deciphering common failures in molecular docking of ligand-protein complexes. J. Comput. Aided Mol. Des. 14, 731-751 (2000).
-
(2000)
J. Comput. Aided Mol. Des.
, vol.14
, pp. 731-751
-
-
Verkhivker, G.M.1
-
53
-
-
0029067489
-
Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: Linkage of dynamics and structural plasticity
-
Morton, A. & Matthews, B. W. Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: linkage of dynamics and structural plasticity. Biochemistry 34, 8576-8588 (1995).
-
(1995)
Biochemistry
, vol.34
, pp. 8576-8588
-
-
Morton, A.1
Matthews, B.W.2
-
54
-
-
0032718788
-
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
-
Murray, C. W., Baxter, C. A. & Frenkel, A. D. The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase. J. Comput. Aided Mol. Des. 13, 547-562 (1999).
-
(1999)
J. Comput. Aided Mol. Des.
, vol.13
, pp. 547-562
-
-
Murray, C.W.1
Baxter, C.A.2
Frenkel, A.D.3
-
55
-
-
0036680063
-
Protein flexibility and drug design. How to hit a moving target
-
Carlson, H. A. Protein flexibility and drug design. How to hit a moving target. Curr. Opin. Chem. Biol. 6, 447-452 (2002).
-
(2002)
Curr. Opin. Chem. Biol.
, vol.6
, pp. 447-452
-
-
Carlson, H.A.1
-
56
-
-
0036535906
-
Complexity and simplicity of ligand-macromolecule interactions: The energy landscape perspective
-
Verkhivker, G. M. et al. Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective. Curr. Opin. Struct. Biol. 12, 197-203 (2002).
-
(2002)
Curr. Opin. Struct. Biol.
, vol.12
, pp. 197-203
-
-
Verkhivker, G.M.1
-
57
-
-
0031015343
-
Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A
-
Raves, M. L. et al. Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A. Nature Struct. Biol. 4, 57-63 (1997).
-
(1997)
Nature Struct. Biol.
, vol.4
, pp. 57-63
-
-
Raves, M.L.1
-
58
-
-
0027378377
-
Refined 1.8 Å structure of human aldose reductase complexed with the potent inhibitor zopolrestat
-
Wilson, D. K., Tarle, I., Petrash, J. M. & Quiocho, F. A. Refined 1.8 Å structure of human aldose reductase complexed with the potent inhibitor zopolrestat. Proc. Natl Acad. Sci. USA 90, 9847-9851 (1993).
-
(1993)
Proc. Natl. Acad. Sci. USA
, vol.90
, pp. 9847-9851
-
-
Wilson, D.K.1
Tarle, I.2
Petrash, J.M.3
Quiocho, F.A.4
-
59
-
-
0031570301
-
A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil
-
Urzhumtsev, A. et al. A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil. Structure 5, 601-612 (1997).
-
(1997)
Structure
, vol.5
, pp. 601-612
-
-
Urzhumtsev, A.1
-
60
-
-
0030925616
-
Active site plasticity in D-amino acid oxidase: A crystallographic analysis
-
Todone, F. et al. Active site plasticity in D-amino acid oxidase: a crystallographic analysis. Biochemistry 36, 5853-5860 (1997).
-
(1997)
Biochemistry
, vol.36
, pp. 5853-5860
-
-
Todone, F.1
-
62
-
-
0344938274
-
The structural and electronic factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates
-
Pouplana, R., Perez, C., Sanchez, J., Lozano, J. J. & Puig-Parellada, P. The structural and electronic factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates. J. Comput. Aided Mol. Des. 13, 297-313 (1999).
-
(1999)
J. Comput. Aided Mol. Des.
, vol.13
, pp. 297-313
-
-
Pouplana, R.1
Perez, C.2
Sanchez, J.3
Lozano, J.J.4
Puig-Parellada, P.5
-
63
-
-
0030461132
-
Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents
-
Kurumbail, R. G. et al. Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents. Nature 384, 644-648 (1996).
-
(1996)
Nature
, vol.384
, pp. 644-648
-
-
Kurumbail, R.G.1
-
64
-
-
0035943386
-
Crystal structures of cystathionine γ-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor
-
Steegborn, C., Laber, B., Messerschmidt, A., Huber, R. & Clausen, T. Crystal structures of cystathionine γ-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor J. Mol. Biol. 311, 789-801 (2001).
-
(2001)
J. Mol. Biol.
, vol.311
, pp. 789-801
-
-
Steegborn, C.1
Laber, B.2
Messerschmidt, A.3
Huber, R.4
Clausen, T.5
-
65
-
-
0032446607
-
The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen
-
Shiau, A. K. et al. The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen. Cell 95, 927-937 (1998).
-
(1998)
Cell
, vol.95
, pp. 927-937
-
-
Shiau, A.K.1
-
66
-
-
0030667676
-
Molecular basis of agonism and antagonism in the estrogen receptor
-
Brzozowski, A. M. et al. Molecular basis of agonism and antagonism in the estrogen receptor. Nature 389, 753-758 (1997).
-
(1997)
Nature
, vol.389
, pp. 753-758
-
-
Brzozowski, A.M.1
-
67
-
-
0035368077
-
Conformational changes in Leishmania mexicana glyceraldehyde-3-phosphate dehydrogenase induced by designed inhibitors
-
Suresh, S. et al. Conformational changes in Leishmania mexicana glyceraldehyde-3-phosphate dehydrogenase induced by designed inhibitors. J. Mol. Biol. 309, 423-435 (2001).
-
(2001)
J. Mol. Biol.
, vol.309
, pp. 423-435
-
-
Suresh, S.1
-
68
-
-
0033827122
-
Human liver glycogen phosphorylase inhibitors bind at a new allosteric site
-
Rath, V. L. et al. Human liver glycogen phosphorylase inhibitors bind at a new allosteric site. Chem. Biol. 7, 677-682 (2000).
-
(2000)
Chem. Biol.
, vol.7
, pp. 677-682
-
-
Rath, V.L.1
-
69
-
-
0029976422
-
Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors
-
Hopkins, A. L. et al. Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors. J. Med. Chem. 39, 1589-1600 (1996).
-
(1996)
J. Med. Chem.
, vol.39
, pp. 1589-1600
-
-
Hopkins, A.L.1
-
70
-
-
15444345861
-
Molecular recognition of cyclic urea HIV-1 protease inhibitors
-
Ala, P. J. et al. Molecular recognition of cyclic urea HIV-1 protease inhibitors. J. Biol. Chem. 273, 12325-12331 (1998).
-
(1998)
J. Biol. Chem.
, vol.273
, pp. 12325-12331
-
-
Ala, P.J.1
-
71
-
-
0029643790
-
Crystal structures of HIV-2 protease in complex with inhibitors containing the hydroxyethylamine dipeptide isostere
-
Tong, L. et al. Crystal structures of HIV-2 protease in complex with inhibitors containing the hydroxyethylamine dipeptide isostere. Structure 3, 33-40 (1995).
-
(1995)
Structure
, vol.3
, pp. 33-40
-
-
Tong, L.1
-
72
-
-
8944241764
-
Bis tertiary amide inhibitors of the HIV-1 protease generated via protein structure-based iterative design
-
Melnick, M. et al. Bis tertiary amide inhibitors of the HIV-1 protease generated via protein structure-based iterative design. J. Med. Chem. 39, 2795-2811 (1996).
-
(1996)
J. Med. Chem.
, vol.39
, pp. 2795-2811
-
-
Melnick, M.1
-
73
-
-
0035843962
-
Structural mechanism for statin inhibition of HMG-CoA reductase
-
Istvan, E. S. & Deisenhofer, J. Structural mechanism for statin inhibition of HMG-CoA reductase. Science 292, 1160-1164 (2001).
-
(2001)
Science
, vol.292
, pp. 1160-1164
-
-
Istvan, E.S.1
Deisenhofer, J.2
-
74
-
-
0033517787
-
NMR characterization of the metallo-β-lactamase from Bacteroides fragilis and its interaction with a tight-binding inhibitor: Role of an active-site loop
-
Scrofani, S. D. B. et al. NMR characterization of the metallo-β-lactamase from Bacteroides fragilis and its interaction with a tight-binding inhibitor: role of an active-site loop. Biochemistry 38, 14507-14514 (1999).
-
(1999)
Biochemistry
, vol.38
, pp. 14507-14514
-
-
Scrofani, S.D.B.1
-
75
-
-
0033048045
-
Crystal structures of MMP-1 and - 13 reveal the structural basis for selectivity of collagenase inhibitors
-
Lovejoy, B. et al. Crystal structures of MMP-1 and - 13 reveal the structural basis for selectivity of collagenase inhibitors. Nature Struct. Biol. 6, 217-221 (1999).
-
(1999)
Nature Struct. Biol.
, vol.6
, pp. 217-221
-
-
Lovejoy, B.1
-
76
-
-
0037194445
-
Solution structure and backbone dynamics of the catalytic domain of matrix metalloproteinase-2 complexed with a hydroxamic acid inhibitor
-
1598
-
Feng, Y et al. Solution structure and backbone dynamics of the catalytic domain of matrix metalloproteinase-2 complexed with a hydroxamic acid inhibitor. Biochim. Biophys. Acta 1598, 10-23 (2002).
-
(2002)
Biochim. Biophys. Acta
, pp. 10-23
-
-
Feng, Y.1
-
77
-
-
0035907237
-
The 1.8-Å. crystal structure of a matrix metalloproteinase 8-barbiturate inhibitor complex reveals a previously unobserved mechanism for collagenase substrate recognition
-
Brandstetter, H. et al. The 1.8-Å. crystal structure of a matrix metalloproteinase 8-barbiturate inhibitor complex reveals a previously unobserved mechanism for collagenase substrate recognition. J. Biol. Chem. 276, 17405-17412 (2001).
-
(2001)
J. Biol. Chem.
, vol.276
, pp. 17405-17412
-
-
Brandstetter, H.1
-
78
-
-
0035856516
-
Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism
-
Raman, C. S. et al. Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism. Biochemistry 40, 13448-13455 (2001).
-
(2001)
Biochemistry
, vol.40
, pp. 13448-13455
-
-
Raman, C.S.1
-
79
-
-
0034892645
-
Structure-based development of anticancer drugs. Complexes of NAD(P)H: Quinone oxidoreductase 1 with chemotherapeutic quinones
-
Faig, M. et al. Structure-based development of anticancer drugs. Complexes of NAD(P)H:quinone oxidoreductase 1 with chemotherapeutic quinones. Structure 9, 659-667 (2001)
-
(2001)
Structure
, vol.9
, pp. 659-667
-
-
Faig, M.1
-
80
-
-
0032530336
-
Structural basis of inhibitor selectivity in MAP kinases
-
Wang. Z. et al. Structural basis of inhibitor selectivity in MAP kinases. Structure 6, 1117-1128 (1998).
-
(1998)
Structure
, vol.6
, pp. 1117-1128
-
-
Wang, Z.1
-
81
-
-
0029876059
-
The catalytic mechanism of cytochrome P450 BM3 involves a 6 Å movement of the bound substrate on reduction
-
Modi, S., Sutcliffe, M. J., Primrose, W. U., Lian, L.-Y. & Roberts, G. C. K. The catalytic mechanism of cytochrome P450 BM3 involves a 6 Å movement of the bound substrate on reduction. Nature Struct. Biol. 3, 414-417 (1996).
-
(1996)
Nature Struct. Biol.
, vol.3
, pp. 414-417
-
-
Modi, S.1
Sutcliffe, M.J.2
Primrose, W.U.3
Lian, L.-Y.4
Roberts, G.C.K.5
-
82
-
-
0027258737
-
Inhibitor-induced conformational change in cyctochrome P-450cam
-
Raag, R., Li, H., Jones, B. C. & Poulos, T. L. Inhibitor-induced conformational change in cyctochrome P-450cam. Biochemistry 32, 4571-4578 (1993).
-
(1993)
Biochemistry
, vol.32
, pp. 4571-4578
-
-
Raag, R.1
Li, H.2
Jones, B.C.3
Poulos, T.L.4
-
83
-
-
0023583624
-
Crystal structures of metyrapone and phenylimidazole inhibited complexes of cytochrome P-450cam
-
Poulos, T. L. & Howard, A. J. Crystal structures of metyrapone and phenylimidazole inhibited complexes of cytochrome P-450cam. Biochemistry 26, 8165-8174 (1987).
-
(1987)
Biochemistry
, vol.26
, pp. 8165-8174
-
-
Poulos, T.L.1
Howard, A.J.2
-
84
-
-
0028997717
-
Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A
-
Schevitz, R. W. et al. Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A. Nature Struct. Biol. 2, 458-465 (1995).
-
(1995)
Nature Struct. Biol.
, vol.2
, pp. 458-465
-
-
Schevitz, R.W.1
-
85
-
-
0030835791
-
The crystal structure of human α-thrombin complexed with LY178550, a nonpeptidyl, active site-directed inhibitor
-
Chirgadze, N. Y. et al. The crystal structure of human α-thrombin complexed with LY178550, a nonpeptidyl, active site-directed inhibitor Protein Sci. 6, 1412-1417 (1997).
-
(1997)
Protein Sci.
, vol.6
, pp. 1412-1417
-
-
Chirgadze, N.Y.1
-
86
-
-
0033985723
-
The crystal structures of human α-thrombin complexed with active site-directed diamino benzo-[b]thiophene derivatives: A binding mode for a structurally novel class of inhibitors
-
Chirgadze, N. Y. et al. The crystal structures of human α-thrombin complexed with active site-directed diamino benzo-[b]thiophene derivatives: a binding mode for a structurally novel class of inhibitors. Protein Sci. 9, 29-36 (2000).
-
(2000)
Protein Sci.
, vol.9
, pp. 29-36
-
-
Chirgadze, N.Y.1
-
87
-
-
0030895222
-
Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site
-
Tucker, T J. et al. Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site. J. Med. Chem. 40, 830-832 (1997).
-
(1997)
J. Med. Chem.
, vol.40
, pp. 830-832
-
-
Tucker, T.J.1
-
88
-
-
0033514283
-
Structure-based design of inhibitors specific for bacterial thymidylate synthase
-
Stout, T. J. et al. Structure-based design of inhibitors specific for bacterial thymidylate synthase. Biochemistry 38, 1607-1617 (1999).
-
(1999)
Biochemistry
, vol.38
, pp. 1607-1617
-
-
Stout, T.J.1
-
89
-
-
0031015737
-
Loop and sub-domain movements in the mechanism of Escherichia coli dihydrofolate reductase: Crystallographic evidence
-
Sawaya, M. R. & Kraut, J. Loop and sub-domain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence. Biochemistry 36, 586-603 (1997).
-
(1997)
Biochemistry
, vol.36
, pp. 586-603
-
-
Sawaya, M.R.1
Kraut, J.2
-
90
-
-
0034655949
-
The morph server: A standardized system for analyzing and visualizing macromolecular motions in a database framework
-
Krebs, W. G. & Gerstein, M. The morph server: a standardized system for analyzing and visualizing macromolecular motions in a database framework. Nucleic Acids Res. 28, 1665-1675 (2000).
-
(2000)
Nucleic Acids Res.
, vol.28
, pp. 1665-1675
-
-
Krebs, W.G.1
Gerstein, M.2
-
91
-
-
0037246863
-
MolMovDB: Analysis and visualization of conformational change and structural flexibility
-
Echols, N. D., Milburn, D. & Gerstein, M. MolMovDB: analysis and visualization of conformational change and structural flexibility. Nucleic Acids Res. 31, 478-482 (2003).
-
(2003)
Nucleic Acids Res.
, vol.31
, pp. 478-482
-
-
Echols, N.D.1
Milburn, D.2
Gerstein, M.3
|