Structure of PDB 7nro Chain A Binding Site BS01

Receptor Information
>7nro Chain A (length=202) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTN
CGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQ
PDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRND
PLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAG
KK
Ligand information
Ligand IDUPW
InChIInChI=1S/C14H12N4O6/c19-10-5-6-11(17-13(10)14(22)15-7-12(20)21)16-8-1-3-9(4-2-8)18(23)24/h1-6H,7H2,(H4-,15,16,17,19,20,21,22,23,24)/p+1
InChIKeyISGBDWMUHZDQRG-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2ccc(c(n2)C(=O)NCC(=O)O)O)[N+](=O)O
CACTVS 3.385OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+](O)=O)ccc1O
FormulaC14 H13 N4 O6
Name2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7nro Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nro Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		M61 W69 Y76 L118 N120 Y122 L128 H131 D133 H187 I189 R204 N206
Binding residue
(residue number reindexed from 1)		M48 W56 Y63 L105 N107 Y109 L115 H118 D120 H174 I176 R191 N193
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.33: DNA oxidative demethylase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008198 ferrous iron binding
GO:0035515 oxidative RNA demethylase activity
GO:0035516 broad specificity oxidative DNA demethylase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006281 DNA repair
GO:0006307 DNA alkylation repair
GO:0035513 oxidative RNA demethylation
GO:0042245 RNA repair
GO:0070989 oxidative demethylation
GO:0072702 response to methyl methanesulfonate
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nro, PDBe:7nro, PDBj:7nro
PDBsum7nro
PubMed34762429
UniProtP05050|ALKB_ECOLI Alpha-ketoglutarate-dependent dioxygenase AlkB (Gene Name=alkB)

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