Structure of PDB 1vrl Chain A Binding Site BS05

Receptor Information
>1vrl Chain A (length=346) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAREFQRDLLDWFARERRDLPWRKDRDPYKVWVSEVMLQQTRVETVIPYF
EQFIDRFPTLEALADADEDEVLKAWEGLGYYSRVRNLHAAVKEVKTRYGG
KVPDDPDEFSRLKGVGPYTVGAVLSLAYGVPEPAVNGNVMRVLSRLFLVT
DDIAKPSTRKRFEQIVREIMAYENPGAFNEALIELGALVCTPRRPSCLLC
PVQAYCQAFAEGVAEELPVKMKKTAVKQVPLAVAVLADDEGRVLIRKRDS
TGLLANLWEFPSCETDDGKEKLEQMVGLQVELTEPIVSFEHAFSHLVWQL
TVFPGRLVHGGPVEEPYRLAPEDELKAYAFPVSHQRVWREYKEWAS
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain1vrl Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vrl Structural basis for removal of adenine mispaired with 8-oxoguanine by MutY adenine DNA glycosylase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R31 E43 L46 Y126 E188
Binding residue
(residue number reindexed from 1)		R23 E35 L38 Y118 E180
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y126 N144
Catalytic site (residue number reindexed from 1) Y118 N136
Enzyme Commision number 3.2.2.31: adenine glycosylase.
Gene Ontology
Molecular Function
GO:0000701 purine-specific mismatch base pair DNA N-glycosylase activity
GO:0003677 DNA binding
GO:0003824 catalytic activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0019104 DNA N-glycosylase activity
GO:0032357 oxidized purine DNA binding
GO:0034039 8-oxo-7,8-dihydroguanine DNA N-glycosylase activity
GO:0035485 adenine/guanine mispair binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006281 DNA repair
GO:0006284 base-excision repair
GO:0006298 mismatch repair
GO:0006950 response to stress

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Molecular Function
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Biological Process
External links
PDB RCSB:1vrl, PDBe:1vrl, PDBj:1vrl
PDBsum1vrl
PubMed14961129
UniProtP83847|MUTY_GEOSE Adenine DNA glycosylase (Gene Name=mutY)

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