Structure of PDB 1pu8 Chain A Binding Site BS01

Receptor Information
>1pu8 Chain A (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 IDEA1
InChIInChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
InChIKeyOGVOXGPIHFKUGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2cnc3ncn1c(ncc1)c23
OpenEye OEToolkits 1.5.0c1cn2cnc3c(c2n1)nc[nH]3
CACTVS 3.341[nH]1cnc2c1ncn3ccnc23
FormulaC7 H5 N5
Name3H-IMIDAZO[2,1-I]PURINE;
1,N6-ETHENOADENINE
ChEMBL
DrugBankDB01952
ZINCZINC000012501389
PDB chain1pu8 Chain A Residue 219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pu8 Crystal structures of 3-methyladenine DNA glycosylase MagIII and the recognition of alkylated bases
Resolution2.13 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
PDBbind-CN: -logKd/Ki=3.10,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:1pu8, PDBe:1pu8, PDBj:1pu8
PDBsum1pu8
PubMed14517230
UniProtO25323

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