Structure of PDB 4w9n Chain B Binding Site BS01

Receptor Information
>4w9n Chain B (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAFVSTLTRGDLSSIRWVCAQLCTVYYASLNFRDIMLATGKLSPDAIPGK
WTSQDSLLGMEFSGRDASGKRVMGLVPAKGLATSVLLSPDFLWDVPSNWT
LEEAASVPVVYSTAYYALVVRGRVRPGETLLIHSGSGGVGQAAIAIALSL
GCRVFTTVGSAEKRAYLQARFPQLDSTSFANSSFEQHVLWHTGGKGVDLV
LNSLAEEKLQASVRCLATHGRFLEIGKFDLLGMAIFLKNVTFHGVLLDAF
FNESSADWREVWALVQAGIRDGVVRPLKCTVFHGAQVEDAFRYMAQGKHI
GKVVVQVLAEE
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 chain4w9n Chain B Residue 1905 [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]
PDB4w9n Crystal structure of the human Fatty Acid synthase enoyl-acyl carrier protein-reductase domain complexed with triclosan reveals allosteric protein-protein interface inhibition.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F1766 L1780 F1791
Binding residue
(residue number reindexed from 1)		F222 L231 F242
Annotation score1
Binding affinityMOAD: ic50=54.7uM
PDBbind-CN: -logKd/Ki=4.26,IC50=54.7uM
Enzymatic activity
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
2.3.1.38: [acyl-carrier-protein] S-acetyltransferase.
2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.85: fatty-acid synthase system.
3.1.2.14: oleoyl-[acyl-carrier-protein] hydrolase.
4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4w9n, PDBe:4w9n, PDBj:4w9n
PDBsum4w9n
PubMed25301948
UniProtP49327|FAS_HUMAN Fatty acid synthase (Gene Name=FASN)

[Back to BioLiP]