Structure of PDB 2ol4 Chain A Binding Site BS02

Receptor Information
>2ol4 Chain A (length=277) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDV
ANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISL
CKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYH
LGRNYNIRINTISAGPLKSTFIDYAIEYSEKYAPLRQKLLSTDIGSVASF
LLSRESRAITGQTIYVDNGLNIMFLPD
Ligand information
Ligand IDJPN
InChIInChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2
InChIKeyMJRPBNSOVIMDHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl
ACDLabs 10.04Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
FormulaC21 H18 Cl2 O2
Name2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
ChEMBLCHEMBL259880
DrugBank
ZINCZINC000016052305
PDB chain2ol4 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ol4 X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy
Resolution2.26 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 V222 Y267 V274 Y277 F368
Binding residue
(residue number reindexed from 1)		A119 N120 A121 V124 Y169 V176 Y179 F221
Annotation score1
Binding affinityMOAD: ic50=440nM
BindingDB: IC50=440nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y277 K285
Catalytic site (residue number reindexed from 1) Y179 K187
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:2ol4, PDBe:2ol4, PDBj:2ol4
PDBsum2ol4
PubMed17567585
UniProtQ9BJJ9

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