Structure of PDB 2oos Chain A Binding Site BS02

Receptor Information
>2oos Chain A (length=286) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAITFIDYAIEYSEKYAPLRQKLLST
DIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDD
Ligand information
Ligand IDJPJ
InChIInChI=1S/C20H16Cl2O2/c21-16-9-11-19(17(22)13-16)24-20-10-8-15(12-18(20)23)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2
InChIKeySOSAEWQXZFTNAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
CACTVS 3.341Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl
FormulaC20 H16 Cl2 O2
Name2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
ChEMBLCHEMBL260061
DrugBank
ZINCZINC000016052312
PDB chain2oos Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oos X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 Y267 Y277 A319 A320 I323 F368
Binding residue
(residue number reindexed from 1)		A121 N122 A123 Y171 Y181 A223 A224 I227 F229
Annotation score1
Binding affinityMOAD: ic50=76nM
BindingDB: IC50=76nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y277 K285
Catalytic site (residue number reindexed from 1) Y181 K189
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:2oos, PDBe:2oos, PDBj:2oos
PDBsum2oos
PubMed17567585
UniProtQ9BJJ9

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