Structure of PDB 1i2z Chain A Binding Site BS02

Receptor Information
>1i2z Chain A (length=257) 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
SIAAMNE
Ligand information
Ligand ID654
InChIInChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
InChIKeyUMOFOLLUKPBVQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)Cn2cc(nc2)c3cccs3
ACDLabs 10.04n1cn(cc1c2sccc2)Cc3ccc(cc3)C
CACTVS 3.341Cc1ccc(Cn2cnc(c2)c3sccc3)cc1
FormulaC15 H14 N2 S
Name4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
ChEMBLCHEMBL66526
DrugBankDB03030
ZINCZINC000012502986
PDB chain1i2z 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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PDB1i2z 1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein reductase (FabI).
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A95 L100 Y146 Y156 A196 F203
Binding residue
(residue number reindexed from 1)		A94 L99 Y145 Y155 A195 F202
Annotation score1
Binding affinityBindingDB: IC50=13700nM
Enzymatic activity
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:1i2z, PDBe:1i2z, PDBj:1i2z
PDBsum1i2z
PubMed11514139
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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