Structure of PDB 3gr6 Chain J Binding Site BS02

Receptor Information
>3gr6 Chain J (length=260) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAAAMLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRK
ELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAF
ANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATT
YLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTL
SAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENI
HVDSGFHAIK
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 chain3gr6 Chain J Residue 258 [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]
PDB3gr6 Structural insights into Staphylococcus aureus enoyl-ACP reductase (FabI), in complex with NADP and triclosan.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		A97 Y147 Y157 M160 S197 A198 V201 F204
Binding residue
(residue number reindexed from 1)		A101 Y151 Y161 M164 S201 A202 V205 F208
Annotation score1
Binding affinityMOAD: Kd=2.92nM
BindingDB: IC50=70nM,Ki=0.05nM
Enzymatic activity
Enzyme Commision number 1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050661 NADP binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gr6, PDBe:3gr6, PDBj:3gr6
PDBsum3gr6
PubMed19768684
UniProtQ6GI75|FABI_STAAR Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)

[Back to BioLiP]