Structure of PDB 2foi Chain A Binding Site BS02

Receptor Information
>2foi Chain A (length=229) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGK
FDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIE
DVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLI
SLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLA
YHLGRNYNIRINTISAGPLKSRAATAINK
Ligand information
Ligand IDJPA
InChIInChI=1S/C19H14Cl2O2/c1-12-4-2-3-5-15(12)13-6-8-19(17(22)10-13)23-18-9-7-14(20)11-16(18)21/h2-11,22H,1H3
InChIKeyVDWAWADVXJMBAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccccc1c2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
CACTVS 3.341Cc1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2
ACDLabs 10.04Clc3cc(Cl)ccc3Oc2ccc(c1ccccc1C)cc2O
FormulaC19 H14 Cl2 O2
Name4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL
ChEMBLCHEMBL261708
DrugBank
ZINCZINC000016052044
PDB chain2foi 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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PDB2foi X-ray Structural Analysis of Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase as a Pathway toward the Optimization of Triclosan Antimalarial Efficacy.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A217 A219 Y267 Y277 P314 A319 A320 I323
Binding residue
(residue number reindexed from 1)		A121 A123 Y171 Y181 P218 A223 A224 I227
Annotation score1
Binding affinityMOAD: ic50=440nM
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:2foi, PDBe:2foi, PDBj:2foi
PDBsum2foi
PubMed17567585
UniProtC6KSZ2

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