Structure of PDB 3oif Chain A Binding Site BS02

Receptor Information
>3oif Chain A (length=258) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFSLEGRNIVVMGVANKRSIAWGIARSLHEAGARLIFTYAGERLEKSVH
ELAGTLDRNDSIILPCDVTNDAEIETCFASIKEQVGVIHGIAHCIAFANK
EELVGEYLNTNRDGFLLAHNISSYSLTAVVKAARPMMTEGGSIVTLTYLG
GELVMPNYNVMGVAKASLDASVKYLAADLGKENIRVNSISAGPIRTLSAK
GISDFNSILKDIEERAPLRRTTTPEEVGDTAAFLFSDMSRGITGENLHVD
SGFHITAR
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 chain3oif Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oif Crystal Structures of Enoyl-ACP Reductases I (FabI) and III (FabL) from B. subtilis
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A96 A98 L103 Y148 Y158 M161 S198 I202
Binding residue
(residue number reindexed from 1)		A96 A98 L103 Y148 Y158 M161 S198 I202
Annotation score1
Binding affinityBindingDB: IC50=500nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y148 Y158 M161 K165 K200
Catalytic site (residue number reindexed from 1) Y148 Y158 M161 K165 K200
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
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0070417 cellular response to cold

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Molecular Function
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Biological Process
External links
PDB RCSB:3oif, PDBe:3oif, PDBj:3oif
PDBsum3oif
PubMed21185310
UniProtP54616|FABI_BACSU Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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