Molecular dynamics studies on the interactions of PTP1B with inhibitors: From the first phosphate-binding site to the second one

Protein Engineering, Design and Selection

Volumn 22, Issue 6, 2009, Pages 349-355

  Wang, Jing Fang ^a   Gong, Ke ^b   Wei, Dong Qing ^b,c   Li, Yi Xue ^a   Chou, Kuo Chen ^c  

^a Shanghai Jiao Tong University Affiliated Sixth People s Hospital   (China)

^b SHANGHAI JIAO TONG UNIVERSITY   (China)

^c GORDON LIFE SCIENCE INSTITUTE   (United States)

Author keywords

Aryl phosphate binding site; Mechanism of the substrate inhibition and recognition; Molecular dynamics simulations; Protein tyrosine phosphatase 1B; Type II diabetes and obesity

Indexed keywords

ACTIVE SITE; ARYL PHOSPHATE-BINDING SITE; BINDING POCKETS; BIOLOGICAL FUNCTIONS; COLLECTIVE MOTIONS; DRUG DEVELOPMENT; DYNAMIC FACTORS; DYNAMIC FEATURES; HYDROGEN BONDING NETWORK; LEPTIN SIGNALING; MICROENVIRONMENT; MOLECULAR DYNAMICS SIMULATIONS; NEGATIVE REGULATORS; PROTEIN-TYROSINE PHOSPHATASE; PROTEIN-TYROSINE PHOSPHATASE 1B; TIME-SCALE; TYPE II DIABETES AND OBESITY;

AMINO ACIDS; BINDING ENERGY; COVARIANCE MATRIX; DYNAMIC ANALYSIS; DYNAMICS; HORMONES; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUTRITION;

BINDING SITES;

PHOSPHATE; PROTEIN TYROSINE PHOSPHATASE 1B; PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR; ENZYME INHIBITOR;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CONTROLLED STUDY; ENZYME INHIBITION; HYDROGEN BOND; MICROENVIRONMENT; MOLECULAR DYNAMICS; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION; PROTEIN STABILITY; SIMULATION; STRUCTURE ANALYSIS; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; ENZYME ACTIVE SITE; METABOLISM; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CATALYTIC DOMAIN; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; HYDROGEN BONDING; MODELS, MOLECULAR; PHOSPHATES; PRINCIPAL COMPONENT ANALYSIS; PROTEIN BINDING; PROTEIN TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1;

EID: 67651102915     PISSN: 17410126     EISSN: 17410134     Source Type: Journal    
DOI: 10.1093/protein/gzp012     Document Type: Article

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