Structure of PDB 6ah9 Chain A Binding Site BS02

Receptor Information
>6ah9 Chain A (length=260) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLLAGKRFLIAGVASKLSIAYGIAQALHREGAELAFTYPNEKLKKRVDE
FAEQFGSKLVFPCDVAVDAEIDNAFAELAKHWDGVDGVVHSIGFAPAHTL
DGDFTDVTDRDGFKIAHDISAYSFVAMARAAKPLLQARQGCLLTLTYQGS
ERVMPNYNVMGMAKASLEAGVRYLASSLGVDGIRVNAISAGPIRTLAASG
IKSFRKMLDANEKVAPLKRNVTIEEVGNAALFLCSPWASGITGEILYVDA
GFNTVGMSQS
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 chain6ah9 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ah9 Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and Triclosan
Resolution1.74 Å
Binding residue
(original residue number in PDB)		G95 A97 L102 Y149 Y159 A199
Binding residue
(residue number reindexed from 1)		G93 A95 L100 Y147 Y157 A197
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase 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:6ah9, PDBe:6ah9, PDBj:6ah9
PDBsum6ah9
PubMed
UniProtD0CAD5

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