Structure of PDB 3lt1 Chain B Binding Site BS02

Receptor Information
>3lt1 Chain B (length=289) 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
AYHLGRNYNIRINTISAGPLKSRAATAINKLTFIDYAIEYSEKYAPLRQK
LLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPD
Ligand information
Ligand IDFT2
InChIInChI=1S/C13H9Cl3O2/c14-7-8-1-3-13(11(17)5-8)18-12-4-2-9(15)6-10(12)16/h1-6,17H,7H2
InChIKeyXVCALTYAVXDHNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1CCl)O)Oc2ccc(cc2Cl)Cl
CACTVS 3.352Oc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl
FormulaC13 H9 Cl3 O2
Name5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
ChEMBLCHEMBL240805
DrugBank
ZINCZINC000028869356
PDB chain3lt1 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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PDB3lt1 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
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A217 N218 A219 V222 Y267 Y277 P314 A319 A320 I323
Binding residue
(residue number reindexed from 1)		A122 N123 A124 V127 Y172 Y182 P219 A224 A225 I228
Annotation score1
Binding affinityMOAD: Ki=0.32uM
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:3lt1, PDBe:3lt1, PDBj:3lt1
PDBsum3lt1
PubMed20503440
UniProtQ9BJJ9

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