Structure of PDB 1rrs Chain A Binding Site BS03

Receptor Information
>1rrs Chain A (length=345) 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
PVQAYCQAFAEGVAEELPVKMKVKQVPLAVAVLADDEGRVLIRKRDSTGL
LANLWEFPSCETDGADGKEKLEQMVGLQVELTEPIVSFEHAFSHLVWQLT
VFPGRLVHGGPVEEPYRLAPEDELKAYAFPVSHQRVWREYKEWAS
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1rrs Chain A Residue 367 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rrs Structural basis for removal of adenine mispaired with 8-oxoguanine by MutY adenine DNA glycosylase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S118 V123
Binding residue
(residue number reindexed from 1)		S110 V115
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:1rrs, PDBe:1rrs, PDBj:1rrs
PDBsum1rrs
PubMed14961129
UniProtP83847|MUTY_GEOSE Adenine DNA glycosylase (Gene Name=mutY)

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