Structure of PDB 4jqc Chain B Binding Site BS02

Receptor Information
>4jqc Chain B (length=256) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEF
AAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLD
GDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAER
AIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLASGIKD
FRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFS
IAAMNE
Ligand information
Ligand ID0WE
InChIInChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26)
InChIKeyWDNCPCMRTFYNIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4
ACDLabs 12.01O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C
CACTVS 3.370CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3
FormulaC22 H23 N3 O3
NameN-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000095921071
PDB chain4jqc Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jqc Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F94 A95 L100 Y146 N155 Y156
Binding residue
(residue number reindexed from 1)		F93 A94 L99 Y145 N154 Y155
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) A26 R29 A32 E48 A51 A52 D117 Y145 Y155 K162
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:4jqc, PDBe:4jqc, PDBj:4jqc
PDBsum4jqc
PubMed
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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