Structure of PDB 1qsg Chain F Binding Site BS03
Receptor Information
>1qsg Chain F (length=258) Species:
562
(Escherichia coli) [
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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 F Residue 1317 [
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Receptor-Ligand Complex Structure
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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 Y146 Y156 A196 A197 I200 F203
Binding residue
(residue number reindexed from 1)
G92 A94 Y145 Y155 A195 A196 I199 F202
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1qsg
,
PDBe:1qsg
,
PDBj:1qsg
PDBsum
1qsg
PubMed
10398587
UniProt
P0AEK4
|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)
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