Structure of PDB 2ofi Chain A Binding Site BS04

Receptor Information
>2ofi Chain A (length=184) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRCDWVSQDPLYIAYHDNEWGVPETDSRKLFEMICLEGQQAGLSWITVL
KKRENYRACFHQFDPIRIAAMQEEDVERLLQNTGIIRHRGKIQAIISNAR
AWLAMEQNGESFADFVWSFVDGQPQITQAASLDKIPTSTPASDALAKALK
KRGFKFVGTTICYSFMQACGLVNDHITGCFCHPG
Ligand information
Ligand IDADK
InChIInChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
InChIKeyFSASIHFSFGAIJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc(c-2ncnc12)N
ACDLabs 10.04N=1C2=C(N=CN(C2=NC=1)C)N
CACTVS 3.341Cn1cnc(N)c2ncnc12
FormulaC6 H7 N5
Name3-METHYL-3H-PURIN-6-YLAMINE;
3-METHYLADENINE
ChEMBLCHEMBL292268
DrugBankDB04104
ZINCZINC000100003619
PDB chain2ofi 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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PDB2ofi DNA damage recognition and repair by 3-methyladenine DNA glycosylase I (TAG).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W6 Y13 Y16 W21 E38 W46 S164
Binding residue
(residue number reindexed from 1)		W6 Y13 Y16 W21 E38 W46 S164
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.2.20: DNA-3-methyladenine glycosylase I.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008725 DNA-3-methyladenine glycosylase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion 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:2ofi, PDBe:2ofi, PDBj:2ofi
PDBsum2ofi
PubMed17410210
UniProtQ8Z2A5

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