Structure of PDB 3oid Chain A Binding Site BS01

Receptor Information
>3oid Chain A (length=249) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNKCALVTGSSRGVGKAAAIRLAENGYNIVINYARSKKAALETAEEIEKL
GVKVLVVKANVGQPAKIKEMFQQIDETFGRLDVFVNNAASGVLRPVMELE
ETHWDWTMNINAKALLFCAQEAAKLMEKNGGGHIVSISSLGSIRYLENYT
TVGVSKAALEALTRYLAVELSPKQIIVNAVSGGAIDTDALKHFPNREDLL
EDARQNTPAGRMVEIKDMVDTVEFLVSSKADMIRGQTIIVDGGRSLLVL
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 chain3oid Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oid Crystal Structures of Enoyl-ACP Reductases I (FabI) and III (FabL) from B. subtilis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S92 G93 Y151 A191 H194 F195
Binding residue
(residue number reindexed from 1)		S90 G91 Y149 A189 H192 F193
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G15 S141 Y151 V154 K158
Catalytic site (residue number reindexed from 1) G13 S139 Y149 V152 K156
Enzyme Commision number 1.3.1.104: enoyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3oid, PDBe:3oid, PDBj:3oid
PDBsum3oid
PubMed21185310
UniProtP71079|FABL_BACSU Enoyl-[acyl-carrier-protein] reductase [NADPH] FabL (Gene Name=fabL)

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