Structure of PDB 4jx8 Chain A Binding Site BS01

Receptor Information
>4jx8 Chain A (length=258) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEE
FAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQL
DGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAE
RAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGI
KDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGG
FSIAAMNE
Ligand information
Ligand IDAE6
InChIInChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
InChIKeyWOXLILFJNITQHB-RMKNXTFCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4)NC(=O)C=C5
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1C3CN(C3)C(=O)/C=C/c4cc5c(nc4)NC(=O)C=C5
ACDLabs 12.01O=C2C=Cc1cc(cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5
CACTVS 3.370Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cnc5NC(=O)C=Cc5c4
CACTVS 3.370Cc1c(oc2ccccc12)[C@H]3CN(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4
FormulaC23 H19 N3 O3
Name6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000098208643
PDB chain4jx8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jx8 Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AEA16
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F94 A95 G97 Y146 I153 Y156 M159 P191 A196 S198 I200 M206
Binding residue
(residue number reindexed from 1)		F94 A95 G97 Y146 I153 Y156 M159 P191 A196 S198 I200 M206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A27 R30 A33 E49 A52 A53 D118 Y146 Y156 K163
Catalytic site (residue number reindexed from 1) A27 R30 A33 E49 A52 A53 D118 Y146 Y156 K163
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:4jx8, PDBe:4jx8, PDBj:4jx8
PDBsum4jx8
PubMed
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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