Structure of PDB 1wei Chain A Binding Site BS01

Receptor Information
>1wei Chain A (length=220) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQASQFSAQVLDWYDKYGRATLPWQIDKTPYKVWLSEVMLQQTQVATVIP
YFERFMARFPTVTDLANAPLDEVLHLWTGLGYYARARNLHKAAQQVATLH
GGKFPETFEEVAALPGVGRSTAGAILSLSLGKHFPILDGNVKRVLARYAV
SGWPGKKEVENKLWLSEQVTPAVGVERFNQAMMDLGAMCTRSKPKCLCPL
QNGCIAAANNSWALYPGKKP
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 chain1wei Chain A Residue 1428 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wei Reaction intermediates in the catalytic mechanism of Escherichia coli MutY DNA glycosylase
Resolution1.45 Å
Binding residue
(original residue number in PDB)		L40 V45 Q182 M185
Binding residue
(residue number reindexed from 1)		L40 V45 Q180 M183
Annotation score4
Binding affinityMOAD: Kd~1nM
Enzymatic activity
Catalytic site (original residue number in PDB) E37 S120 D138
Catalytic site (residue number reindexed from 1) E37 S120 D138
Enzyme Commision number 3.2.2.31: adenine glycosylase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003824 catalytic activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0019104 DNA N-glycosylase activity
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:1wei, PDBe:1wei, PDBj:1wei
PDBsum1wei
PubMed15326180
UniProtP17802|MUTY_ECOLI Adenine DNA glycosylase (Gene Name=mutY)

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