Structure of PDB 1lxc Chain A Binding Site BS02

Receptor Information
>1lxc Chain A (length=251) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEF
AAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLD
GDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAER
AIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLFRKMLA
HCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNE
L
Ligand information
Ligand IDAYM
InChIInChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
InChIKeyAKFPMLBVLWZSQX-CSKARUKUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(\C=C\c1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1CN(C)C(=O)C=Cc3ccc(nc3)N
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3)N
CACTVS 3.341CN(Cc1cc2ccccc2n1C)C(=O)C=Cc3ccc(N)nc3
CACTVS 3.341CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N)nc3
FormulaC19 H20 N4 O
Name3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE
ChEMBLCHEMBL297053
DrugBankDB01865
ZINCZINC000029401008
PDB chain1lxc Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lxc Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F94 A95 L100 Y146 N155 Y156 M159
Binding residue
(residue number reindexed from 1)		F93 A94 L99 Y145 N154 Y155 M158
Annotation score1
Binding affinityMOAD: ic50=0.37uM
Enzymatic activity
Catalytic site (original residue number in PDB) S145 Y156 M159 K163
Catalytic site (residue number reindexed from 1) S144 Y155 M158 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:1lxc, PDBe:1lxc, PDBj:1lxc
PDBsum1lxc
PubMed12109908
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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