NDLI: Conformational dynamics in human purine nucleoside phosphorylase with reactants and transition-state analogues.

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Conformational dynamics in human purine nucleoside phosphorylase with reactants and transition-state analogues.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Schramm, Vern L. Brooks, Charles L. Arora, Karunesh Hirschi, Jennifer S.
Description	Author Affiliation: Hirschi JS ( Department of Biochemistry, Albert Einstein College of Medicine, 1300 Morris Park Avenue, Bronx, New York, United States.)
Abstract	Dynamic motions of human purine nucleoside phosphorylase (hPNP) in complex with transition-state analogues and reactants were studied using 10 ns explicit solvent molecular dynamics simulations. hPNP is a homotrimer that catalyzes the phosphorolysis of purine 6-oxynucleosides. The ternary complex of hPNP includes the binding of a ligand and phosphate to the active site. Molecular dynamics simulations were performed on the ternary complex of six ligands including the picomolar transition-state analogues, Immucillin-H (K(d) = 56 pM), DADMe-Immucillin-H (K(d) = 8.5 pM), DATMe-Immucillin-H (K(d) = 8.6 pM), SerMe-Immucillin-H (K(d) = 5.2 pM), the substrate inosine, and a complex containing only phosphate. Protein-inhibitor complexes of the late transition-state inhibitors, DADMe-Imm-H and DATMe-Imm-H, are inflexible. Despite the structural similarity of SerMe-Imm-H and DATMe-Imm-H, the protein complex of SerMe-Imm-H is flexible, and the inhibitor is highly mobile within the active sites. All inhibitors exhibit an increased number of nonbonding interactions in the active site relative to the substrate inosine. Water density within the catalytic site is lower for DADMe-ImmH, DATMe-Imm-H, and SerMe-Imm-H than that for the substrate inosine. Tight binding of the picomolar inhibitors results from increased interactions within the active site and a reduction in the number of water molecules organized within the catalytic site relative to the substrate inosine.
ISSN	15206106
e-ISSN	15205207
Journal	The Journal of Physical Chemistry B
Issue Number	49
Volume Number	114
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2010-12-16
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Purine-Nucleoside Phosphorylase Chemistry Catalytic Domain Enzyme Inhibitors Pharmacology Molecular Conformation Molecular Structure Antagonists & Inhibitors Research Support, N.I.H., Extramural Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Surfaces, Coatings and Films Materials Chemistry Medicine Physical and Theoretical Chemistry

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