Structure of PDB 3am4 Chain B Binding Site BS02

Receptor Information
>3am4 Chain B (length=287) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNG
KFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTI
EDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSL
ISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVL
AYHLGRNYNIRINTISAGPLKSRAATAINTFIDYMIEYSEKYAPLRQKLL
STDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
Ligand information
Ligand IDFT1
InChIInChI=1S/C13H8Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-7,17H
InChIKeyGKHZEXMYTPRFKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1cc(C=O)ccc1Oc2ccc(Cl)cc2Cl
ACDLabs 12.01Clc2cc(Cl)ccc2Oc1ccc(C=O)cc1O
OpenEye OEToolkits 1.7.6c1cc(c(cc1C=O)O)Oc2ccc(cc2Cl)Cl
FormulaC13 H8 Cl2 O3
Name4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
ChEMBLCHEMBL240804
DrugBank
ZINCZINC000096900552
PDB chain3am4 Chain B Residue 902 [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]
PDB3am4 Effect of substrate binding loop mutations on the structure, kinetics, and inhibition of enoyl acyl carrier protein reductase from plasmodium falciparum
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 Y267 Y277 A319 A320
Binding residue
(residue number reindexed from 1)		A122 N123 A124 Y172 Y182 A224 A225
Annotation score1
Binding affinityMOAD: ic50=97nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y277 K285
Catalytic site (residue number reindexed from 1) Y182 K190
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:3am4, PDBe:3am4, PDBj:3am4
PDBsum3am4
PubMed21280175
UniProtQ9BJJ9

[Back to BioLiP]