A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase-Reference-Cited by-同舟云学术

A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase

Published:2014 Issue:34 Volume:16 Page:18406-18417
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhao Yuan¹²³⁴,Chen Nanhao⁵⁶⁷,Wu Ruibo⁵⁶⁷,Cao Zexing¹²³⁴

Affiliation:

1. State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry

2. College of Chemistry and Chemical Engineering

3. Xiamen University

4. Xiamen 361005, P. R. China

5. School of Pharmaceutical Sciences

6. Sun Yat-sen University

7. Guangzhou 510006, P. R. China

Abstract

QM/MM MD and MM MD simulations reveal pH-dependent proton-shuttle ring-opening mechanisms of GlcN6P and dynamical behavior of the lid motif inSmuNagB.

Funder

Ministry of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01609B

Reference66 articles.

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2. Purification and characterization of glucosamine-6-phosphate deaminase from dog kidney cortex

3. Structure and catalytic mechanism of glucosamine 6-phosphate deaminase from Escherichia coli at 2.1 å resolution

4. Structural flexibility, an essential component of the allosteric activation inEscherichia coliglucosamine-6-phosphate deaminase

5. Two mammalian glucosamine-6-phosphate deaminases: a structural and genetic study

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