Molecular dynamics study of active-site interactions with tetracoordinate transients in acetylcholinesterase and its mutants

Biochemical Journal

Volumn 353, Issue 3, 2001, Pages 645-653

  Enyedy, I J ^a   Kovach, I M ^a   Bencsura, A ^a  

^a CATHOLIC UNIVERSITY OF AMERICA   (United States)

Author keywords

CHARMM calculations; Cholinesterase inhibition; Cholinesterase mechanisms; Serine hydrolase inhibition

Indexed keywords

ACETYLCHOLINESTERASE; ALANINE; ASPARTIC ACID; GLUTAMIC ACID; GLYCINE; HISTIDINE; INDOLE DERIVATIVE; MUTANT PROTEIN; PHENYLALANINE; PHOSPHONIC ACID DERIVATIVE; SOMAN; TRYPTOPHAN; TYROSINE;

ARTICLE; CALCULATION; CHEMICAL BINDING; DEALKYLATION; DIASTEREOISOMER; ELECTRICITY; ENZYME ACTIVE SITE; ENZYME INHIBITION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR STABILITY; NONHUMAN; PRIORITY JOURNAL; SIMULATION; TORPEDO CALIFORNICA;

ACETYLCHOLINESTERASE; AMINO ACIDS; ANIMALS; BINDING SITES; MUTATION; PROTEIN CONFORMATION; TORPEDO;

TORPEDO CALIFORNICA;

EID: 0035252801     PISSN: 02646021     EISSN: None     Source Type: Journal    
DOI: 10.1042/0264-6021:3530645     Document Type: Article

References (43)

1. Acetylcholinesterase: Enzyme structure, reaction dynamics, and virtual transition states
2. Structure and dynamics of serine hydrolase-organophosphate adducts
3. The chemical: Mechanism of acetylcholinesterase reactions. Biological catalysis at the speed limit
4. Molecular and cellular biology of cholinesterases
5. The cholinesterases: From genes to proteins
6. Key active site residues in the inhibition of acetylcholinesterase by soman
7. Key active site residues in the inhibition of acetylcholinesterases by soman
8. Phosphonate ester active site probes of acetylcholinesterase, trypsin, and chymotrypsin
9. Origins and diversity of the aging reaction in phosphonate adducts of serine hydrolase enzymes: What characteristics of the active site do they probe?
10. Interactions in tetravalent and pentavalent phosphonate esters of Ser at the active site of serine enzymes
11. Probing the active site of acetylcholinesterase by molecular dynamics of its phosphonate ester adducts
12. Unique push-pull mechanism of dealkylation in soman-inhibited cholinesterases
13. A self-consistent mechanism for dealkylation in soman-inhibited acetylcholinesterase
14. The pH dependence of dealkylation in soman-inhibited cholinesterases and their mutants: Further evidence for a push-pull mechanism
15. The push-pull mechanism of dealkylatlon in soman-inhibited cholinesterases and their mutants
16. The role of glutamate-199 in the aging of cholinesterase
17. Engineering resistance to 'aging' of phosphylated human acetylcholinesterase. Role of hydrogen bond network in the active center
18. Exploring the active center of human acetylcholinesterase with stereomers of an organophosphorus inhibitor with two chiral centers
19. Aging of somanyl-acetylcholinesterase adducts: Facts and models
20. Carbocation-mediated processes in biocatalysts. Contribution of aromatic moieties
21. Aging of di-isopropyl-phosphorylated human butyrylcholinesterase
22. Small molecular products of dealkylation in soman-inhibited electric eel acetylcholinesterase
23. Molecular dynamics simulations of native and substrate-bound lysozyme
24. Enzyme dynamics
25. Atomic structure of acetylcholinesterase from Torpedo californica: A prototypic acetylcholine-binding protein
26. The protein data bank: A computer-based archival file for macromolecular structures
27. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
28. Protein hydration elucidated by molecular dynamics simulation
29. Pathways of ligand clearance in acetytcholinesterase by multiple copy sampling
30. Self-consistent parameterization of biomolecules for molecular modeling and condensed phase simulations
31. Solvent-induced forces between two hydrophilic groups
32. New spherical-cutoff methods for long-range forces in macromolecular simulation
33. Active site interactions in hydrated trypsin-organophosphate adducts: A yeti molecular mechanics study
34. Serine hydrolase-phosphyl ester interactions: Molecular modeling
35. Enantioselective and reversible inhibition of trypsin and alpha-chymotrypsin by phosphonate esters
36. Anatomy of a proticient enzyme: The structure of orotidine 5′-monophosphate decarboxylase in the presence and absence of a potential transition state analog
37. Electrostatic stress in catalysis: Structure and mechanism of the enzyme orotidine monophosphate decarboxylase
38. Direct determination of the chemical composition of acetylcholinesterase phosphorylation products utilizing electrosprayionization mass spectrometry
39. Active site dynamics of acyl-chymotrypsin
40. Stereochemical aspects of peptide hydrolysis catalyzed by serine proteases of the chymotrypsin type
41. The cation-B interaction
42. Contribution of aromatic moieties of tyrosine 133 and of the anionic subsite tryptophan 86 to catalytic efficiency and allosteric modulation of acetylcholinesterase
43. Alternate pathways for acetic acid and acetate ion release from acetylcholinesterase: A molecular dynamics study