Structure of PDB 1dfg Chain A Binding Site BS02

Receptor Information
>1dfg Chain A (length=257) 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
SIAAMNE
Ligand information
Ligand IDNDT
InChIInChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKeyUQIDNSKBUXCODH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
OpenEye OEToolkits 1.5.0B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
ACDLabs 10.04O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
FormulaC14 H13 B N2 O3 S
Name2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
ChEMBLCHEMBL168634
DrugBankDB08265
ZINCZINC000169748506
PDB chain1dfg Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dfg A mechanism of drug action revealed by structural studies of enoyl reductase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G93 F94 A95 L100 Y146 Y156 K163 I200
Binding residue
(residue number reindexed from 1)		G92 F93 A94 L99 Y145 Y155 K162 I199
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S145 Y156 M159 K163 I200
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1dfg, PDBe:1dfg, PDBj:1dfg
PDBsum1dfg
PubMed8953047
UniProtP0AEK4|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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