Structure of PDB 3am3 Chain A Binding Site BS02

Receptor Information
>3am3 Chain A (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 IDTCL
InChIInChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChIKeyXEFQLINVKFYRCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
FormulaC12 H7 Cl3 O2
NameTRICLOSAN
ChEMBLCHEMBL849
DrugBankDB08604
ZINCZINC000000002216
PDB chain3am3 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3am3 Effect of substrate binding loop mutations on the structure, kinetics, and inhibition of enoyl acyl carrier protein reductase from plasmodium falciparum
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A217 A219 V222 Y267 Y277 A319 A320 I323
Binding residue
(residue number reindexed from 1)		A122 A124 V127 Y172 Y182 A224 A225 I228
Annotation score1
Binding affinityMOAD: Ki=28nM
BindingDB: IC50=200nM
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:3am3, PDBe:3am3, PDBj:3am3
PDBsum3am3
PubMed21280175
UniProtQ9BJJ9

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