Structure of PDB 1pu7 Chain B Binding Site BS01

Receptor Information
>1pu7 Chain B (length=215) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDSFEILKALKSLDLLKNAPAWWWPNALKFEALLGAVLTQNTKFEAVLKS
LENLKNAFILENDDEINLKKIAYIEFSKLAECVRPSGFYNQKAKRLIDLS
GNILKDFQSFENFKQEVTREWLLDQKGIGKESADAILCYACAKEVMVVDK
YSYLFLKKLGIEIEDYDELQHFFEKGVQENLNSALALYENTISLAQLYAR
FHGKIVEFSKQKLEL
Ligand information
Ligand ID39A
InChIInChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
InChIKeyYXTNRNJPEDJTNF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2c(N)nc[n+](C)c12
ACDLabs 10.04n2c[n+](c1c(ncn1C)c2N)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1[n+](cnc2N)C
FormulaC7 H10 N5
Name6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM;
3,9-DIMETHYLADENINE
ChEMBL
DrugBankDB03730
ZINC
PDB chain1pu7 Chain B Residue 220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pu7 Crystal structures of 3-methyladenine DNA glycosylase MagIII and the recognition of alkylated bases
Resolution1.93 Å
Binding residue
(original residue number in PDB)		W24 W25 F45 K211
Binding residue
(residue number reindexed from 1)		W23 W24 F44 K210
Annotation score1
Binding affinityMOAD: Ki=0.8mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004519 endonuclease activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006281 DNA repair
GO:0006284 base-excision repair

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Molecular Function
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Biological Process
External links
PDB RCSB:1pu7, PDBe:1pu7, PDBj:1pu7
PDBsum1pu7
PubMed14517230
UniProtO25323

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