Structure of PDB 1mfp Chain B Binding Site BS02

Receptor Information
>1mfp Chain B (length=258) 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
SIAAMNEL
Ligand information
Ligand IDIDN
InChIInChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
InChIKeyVAZMNDXVXVUKFY-JXMROGBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc3)NC(=O)CC4
ACDLabs 10.04O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4)C
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cccc2)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
CACTVS 3.341CN(Cc1cn(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
CACTVS 3.341CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc4NC(=O)CCc4c3
FormulaC22 H22 N4 O2
Name(E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE;
INDOLE NAPHTHYRIDINONE
ChEMBLCHEMBL42208
DrugBankDB01691
ZINCZINC000006815463
PDB chain1mfp Chain B Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mfp Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK
Resolution2.33 Å
Binding residue
(original residue number in PDB)		F1094 A1095 L1100 Y1146 Y1156 M1159 A1196 I1200 K1201 M1206
Binding residue
(residue number reindexed from 1)		F93 A94 L99 Y145 Y155 M158 A195 I199 K200 M205
Annotation score1
Binding affinityMOAD: ic50=0.07uM
BindingDB: IC50=70nM
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:1mfp, PDBe:1mfp, PDBj:1mfp
PDBsum1mfp
PubMed12699381
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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