Structure of PDB 4ige Chain B Binding Site BS01

Receptor Information
>4ige 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 IDCHJ
InChIInChI=1S/C16H11ClO4/c1-9-6-16(19)21-15-8-11(3-4-12(9)15)20-14-5-2-10(17)7-13(14)18/h2-8,18H,1H3
InChIKeyXXMITAGGDYBPQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3ccc(Oc2ccc1c(OC(=O)C=C1C)c2)c(O)c3
CACTVS 3.370CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12
OpenEye OEToolkits 1.7.6CC1=CC(=O)Oc2c1ccc(c2)Oc3ccc(cc3O)Cl
FormulaC16 H11 Cl O4
Name7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
ChEMBLCHEMBL2426548
DrugBank
ZINCZINC000021263126
PDB chain4ige Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ige Design, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI)
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 Y267 Y277 A319 A320
Binding residue
(residue number reindexed from 1)		A121 N122 A123 Y171 Y181 A223 A224
Annotation score1
Binding affinityMOAD: ic50=0.25uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ige, PDBe:4ige, PDBj:4ige
PDBsum4ige
PubMed24063369
UniProtC6KSZ2

[Back to BioLiP]