Structure of PDB 1p7m Chain A Binding Site BS02

Receptor Information
>1p7m Chain A (length=187) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERCGWVSQDPLYIAYHDNEWGVPETDSKKLFEMICLEGQQAGLSWITVL
KKRENYRACFHQFDPVKVAAMQEEDVERLVQDAGIIRHRGKIQAIIGNAR
AYLQMEQNGEPFADFVWSFVNHQPQMTQATTLSEIPTSTPASDALSKALK
KRGFKFVGTTICYSFMQACGLVNDHVVGCCCYPGNKP
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 chain1p7m Chain A Residue 189 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1p7m Solution structure and base perturbation studies reveal a novel mode of alkylated base recognition by 3-methyladenine DNA glycosylase I
ResolutionN/A
Binding residue
(original residue number in PDB)		W6 Y13 Y16 W21 E38 W46
Binding residue
(residue number reindexed from 1)		W6 Y13 Y16 W21 E38 W46
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.38,Kd=42uM
BindingDB: IC50=1500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 E38 W46
Catalytic site (residue number reindexed from 1) Y16 E38 W46
Enzyme Commision number 3.2.2.20: DNA-3-methyladenine glycosylase I.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0008725 DNA-3-methyladenine glycosylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006281 DNA repair
GO:0006284 base-excision repair
GO:0006307 DNA alkylation repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1p7m, PDBe:1p7m, PDBj:1p7m
PDBsum1p7m
PubMed13129925
UniProtP05100|3MG1_ECOLI DNA-3-methyladenine glycosylase 1 (Gene Name=tag)

[Back to BioLiP]