Structure of PDB 3lt0 Chain B Binding Site BS02

Receptor Information
>3lt0 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
AYHLGRNYNIRINTISAGPLKSRAATAINTFIDYAIEYSEKYAPLRQKLL
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 chain3lt0 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lt0 X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional groups in enzyme inhibition
Resolution1.96 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: Ki=0.18uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3lt0, PDBe:3lt0, PDBj:3lt0
PDBsum3lt0
PubMed20503440
UniProtQ9BJJ9

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