Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations

Journal of Molecular Graphics and Modelling

Volumn 48, Issue , 2014, Pages 36-46

  Chen, Shi Feng ^a   Cao, Yang ^a   Han, Shuang ^a   Chen, Jian Zhong ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

Allosteric inhibitor; Binding free energy; Binding mechanism; Molecular dynamics simulation; Protein kinase B PKB

Indexed keywords

ALLOSTERIC INHIBITOR; BINDING FREE ENERGY; BINDING MECHANISMS; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN KINASE B;

ENZYMES; MOLECULAR DYNAMICS; PROTEINS; VAN DER WAALS FORCES;

BINDING ENERGY;

8 [4 (1 AMINOCYCLOBUTYL)PHENYL] 9 PHENYL 1,2,4 TRIAZOLO[3,4 F][1,6]NAPHTHYRIDIN 3(2H) ONE; PROTEIN KINASE B; PROTEIN KINASE B ALPHA; UNCLASSIFIED DRUG;

ALLOSTERISM; ARTICLE; BIOLOGICAL ACTIVITY; CALCULATION; CONFORMATION; ENERGY; HUMAN; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN DOMAIN; PROTEIN INTERACTION; PROTEIN PHOSPHORYLATION; RESIDUE ANALYSIS; STATIC ELECTRICITY;

ALLOSTERIC INHIBITOR; BINDING FREE ENERGY; BINDING MECHANISM; MOLECULAR DYNAMICS SIMULATION; PROTEIN KINASE B/PKB;

ALLOSTERIC REGULATION; ALLOSTERIC SITE; CATALYTIC DOMAIN; HETEROCYCLIC COMPOUNDS, 3-RING; HUMANS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTEIN STRUCTURE, SECONDARY; PROTO-ONCOGENE PROTEINS C-AKT; PYRIMIDINES; PYRROLES; THERMODYNAMICS;

EID: 84891604336     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.12.002     Document Type: Article

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