Structure of PDB 5cg1 Chain B Binding Site BS02

Receptor Information
>5cg1 Chain B (length=248) 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
AIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTFRKMLAH
CEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMN
Ligand information
Ligand IDBBN
InChIInChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)
InChIKeyCNLKBXXRSGCDQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2B1(c2ccccc2C=NN1C(=O)N)O
ACDLabs 12.01B2(c1c(cccc1)C=NN2C(N)=O)O
CACTVS 3.385NC(=O)N1N=Cc2ccccc2B1O
FormulaC8 H8 B N3 O2
Name1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
ChEMBLCHEMBL5186997
DrugBank
ZINC
PDB chain5cg1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cg1 Crystallographic insights into the structure-activity relationships of diazaborine enoyl-ACP reductase inhibitors.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		G93 Y146 Y156 K163
Binding residue
(residue number reindexed from 1)		G92 Y145 Y155 K162
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M127 S145 Y156 M159 K163
Catalytic site (residue number reindexed from 1) M126 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:5cg1, PDBe:5cg1, PDBj:5cg1
PDBsum5cg1
PubMed26625295
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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