Structure of PDB 2qio Chain D Binding Site BS02

Receptor Information
>2qio Chain D (length=256) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELLQGKTFVVMGVANQRSIAWGIARSLHNAGAKLIFTYAGERLERNVRE
LADTLEGQESLVLPCDVTNDEELTACFETIKQEVGTIHGVAHCIAFANRD
DLKGEFVDTSRDGFLLAQNISAFSLTAVAREAKKVMTEGGNILTLTYLGG
ERVVKNYNVMGVAKASLEASVKYLANDLGQHGIRVNAISAGPIRTLSAKG
VGDFNSILREIEERAPLRRTTTQEEVGDTAVFLFSDLARGVTGENIHVDS
GYHILG
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 chain2qio Chain D Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qio Design and synthesis of aryl ether inhibitors of the Bacillus anthracis enoyl-ACP reductase.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		A95 A97 L102 Y147 Y157 M160 S197 V201
Binding residue
(residue number reindexed from 1)		A95 A97 L102 Y147 Y157 M160 S197 V201
Annotation score1
Binding affinityMOAD: ic50=3.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) S19 Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) S19 Y147 Y157 M160 K164 K199
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:2qio, PDBe:2qio, PDBj:2qio
PDBsum2qio
PubMed18663709
UniProtA0A6L8PBX8

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