Structure of PDB 1i2z Chain B Binding Site BS02

Receptor Information
>1i2z Chain B (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 B Residue 1502 [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)		Y1146 Y1156 A1196
Binding residue
(residue number reindexed from 1)		Y145 Y155 A195
Annotation score1
Binding affinityBindingDB: IC50=13700nM
Enzymatic activity
Catalytic site (original residue number in PDB) S1145 Y1156 M1159 K1163 I1200
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:1i2z, PDBe:1i2z, PDBj:1i2z
PDBsum1i2z
PubMed11514139
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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