Homology modeling and molecular dynamics simulation of N-myristoyltransferase from protozoan parasites: Active site characterization and insights into rational inhibitor design

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 6, 2009, Pages 375-389

  Sheng, Chunquan ^a   Ji, Haitao ^b   Miao, Zhenyuan ^a   Che, Xiaoyin ^a   Yao, Jianzhong ^a   Wang, Wenya ^a   Dong, Guoqiang ^a   Guo, Wei ^a   Lü, Jiaguo ^a   Zhang, Wannian ^a  

^a SECOND MILITARY MEDICAL UNIVERSITY   (China)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

Activesites; Flexible molecular docking; Ligand selectivity; Multiple copy simultaneous search; Parasitic N myristoyltransferase; Three dimensional structures

Indexed keywords

AMINO ACIDS; BINDING ENERGY; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR MODELING; TOPOLOGY;

ACTIVE SITE; ACTIVESITE; FLEXIBLE MOLECULAR DOCKING; LIGAND SELECTIVITY; MOLECULAR DOCKING; MULTIPLE COPY SIMULTANEOUS SEARCH; N-MYRISTOYLTRANSFERASE; PARASITIC N-MYRISTOYLTRANSFERASE; PARASITICS; THREE-DIMENSIONAL STRUCTURE;

HYDROGEN BONDS;

PROTEIN N MYRISTOYLTRANSFERASE;

ARTICLE; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG SELECTIVITY; ENZYME ACTIVE SITE; HYDROGEN BOND; LEISHMANIA MAJOR; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; NUCLEOTIDE SEQUENCE; PLASMODIUM FALCIPARUM; PRIORITY JOURNAL; PROTEIN STRUCTURE; SEQUENCE HOMOLOGY; STRUCTURE ACTIVITY RELATION; TRYPANOSOMA BRUCEI;

EID: 67349144066     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9267-2     Document Type: Article

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