Structure of PDB 4igf Chain B Binding Site BS01

Receptor Information
>4igf Chain B (length=287) 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
YHLGRNYNIRINTISAGPLKSRAATAINKTFIDYAIEYSEKYAPLRQKLL
STDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
Ligand information
Ligand IDCHV
InChIInChI=1S/C15H9ClO5/c16-9-2-4-12(11(18)6-9)20-14-5-8-1-3-10(17)7-13(8)21-15(14)19/h1-7,17-18H
InChIKeyUBCXCRQXPSAIBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)Cl
ACDLabs 12.01Clc3ccc(OC1=Cc2c(OC1=O)cc(O)cc2)c(O)c3
FormulaC15 H9 Cl O5
Name3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one
ChEMBLCHEMBL2426552
DrugBank
ZINCZINC000038943037
PDB chain4igf Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4igf Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 V222 Y267 Y277 A319 A320 I323
Binding residue
(residue number reindexed from 1)		A121 N122 A123 V126 Y171 Y181 A223 A224 I227
Annotation score1
Binding affinityMOAD: ic50=6uM
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:4igf, PDBe:4igf, PDBj:4igf
PDBsum4igf
PubMed24063369
UniProtC6KSZ2

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