Structure of PDB 2op1 Chain B Binding Site BS02

Receptor Information
>2op1 Chain B (length=280) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKF
DNDMIKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLI
HQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYF
VNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRN
YNIRINTISAGPLKSRAATAINTFIDYAIEYSEKYAPLRQKLLSTDIGSV
ASFLLSRESRAITGQTIYVDNGLNIMFLPD
Ligand information
Ligand ID8PC
InChIInChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
InChIKeyAOVDSWPGWPRTSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
ACDLabs 10.04Clc3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3
FormulaC18 H13 Cl2 N O2
Name2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
ChEMBLCHEMBL260585
DrugBankDB07287
ZINCZINC000029060814
PDB chain2op1 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2op1 X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 V222 Y267 Y277 M281 A319 I323
Binding residue
(residue number reindexed from 1)		A115 N116 A117 V120 Y165 Y175 M179 A217 I221
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y277 K285
Catalytic site (residue number reindexed from 1) Y175 K183
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2op1, PDBe:2op1, PDBj:2op1
PDBsum2op1
PubMed17567585
UniProtQ9BH77

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