Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics-Reference-Cited by-同舟云学术

Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics

Published:2009-10-15 Issue:44 Volume:48 Page:10608-10619
ISSN:0006-2960
Container-title:Biochemistry
language:en
Short-container-title:Biochemistry

Author:

Chakravorty Dhruva K.¹,Soudackov Alexander V.¹,Hammes-Schiffer Sharon¹

Affiliation:

1. Department of Chemistry, 104 Chemistry Building, The Pennsylvania State University, University Park, Pennsylvania 16802

Publisher

American Chemical Society (ACS)

Subject

Biochemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/bi901353v

Reference77 articles.

1. Enzymatic mechanisms for catalysis of enolization: ketosteroid isomerase

2. Energetics of 3-oxo-.DELTA.5-steroid isomerase: source of the catalytic power of the enzyme

3. Solution Structure of 3-Oxo-Δ 5 -Steroid Isomerase

4. Asp-99 Donates a Hydrogen Bond Not to Tyr-14 but to the Steroid Directly in the Catalytic Mechanism of Δ5-3-Ketosteroid Isomerase from Pseudomonas putida Biotype B

5. Active Site Phenylalanine of 3-Oxo-.DELTA.5-Steroid Isomerase is Catalytically Important for Proton Transfer

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