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Structure of PDB 1qsg Chain C Binding Site BS03

Receptor Information >1qsg Chain C (length=258) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEF AAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLD GDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAER AIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIK DFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGF SIAAMNEL

Ligand information Ligand ID TCL InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 10.04 Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O OpenEye OEToolkits 1.5.0 c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl CACTVS 3.341 Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl Formula C12 H7 Cl3 O2 Name TRICLOSAN ChEMBL CHEMBL849 DrugBank DB08604 ZINC ZINC000000002216 PDB chain 1qsg Chain C Residue 1308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 1qsg Structural basis and mechanism of enoyl reductase inhibition by triclosan. Resolution 1.75 Å Binding residue (original residue number in PDB) G93 A95 L100 Y146 Y156 A196 I200 Binding residue (residue number reindexed from 1) G92 A94 L99 Y145 Y155 A195 I199 Annotation score 1 Binding affinity BindingDB: IC50=430nM

Enzymatic activity Catalytic site (original residue number in PDB) S145 Y156 M159 K163 I200 Catalytic site (residue number reindexed from 1) S144 Y155 M158 K162 I199 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:0005515 protein binding GO:0016491 oxidoreductase activity GO:0042802 identical protein binding GO:0070404 NADH binding

	Biological Process
GO:0006633	fatty acid biosynthetic process
GO:0008610	lipid biosynthetic process
GO:0009102	biotin biosynthetic process
GO:0030497	fatty acid elongation
GO:0046677	response to antibiotic
GO:0051289	protein homotetramerization

	Cellular Component
GO:0005829	cytosol
GO:0016020	membrane
GO:0032991	protein-containing complex
GO:1902494	catalytic complex

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