Structure of PDB 1ui0 Chain A Binding Site BS02

Receptor Information
>1ui0 Chain A (length=192) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLELLQAQAQNCTACRLMEGRTRVVFGEGNPDAKLMIVGEGPGEEEDKTG
RPFVGKAGQLLNRILEAAGIPREEVYITNIVKCRPPQNRAPLPDEAKICT
DKWLLKQIELIAPQIIVPLGAVAAEFFLGEKVSITKVRGKWYEWHGIKVF
PMFHPAYLLRNPSRAPGSPKHLTWLDIQEVKRALDALPPKER
Ligand information
Ligand IDURA
InChIInChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKeyISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC=CC(=O)N1
ACDLabs 10.04O=C1C=CNC(=O)N1
OpenEye OEToolkits 1.5.0C1=CNC(=O)NC1=O
FormulaC4 H4 N2 O2
NameURACIL
ChEMBLCHEMBL566
DrugBankDB03419
ZINCZINC000000895045
PDB chain1ui0 Chain A Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ui0 Crystal Structure of a Family 4 Uracil-DNA Glycosylase from Thermus thermophilus HB8
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E41 G42 E47 P53 F54 N80 H155
Binding residue
(residue number reindexed from 1)		E40 G41 E46 P52 F53 N79 H154
Annotation score4
Binding affinityMOAD: Ki=88nM
PDBbind-CN: -logKd/Ki=7.06,Ki=88nM
Enzymatic activity
Enzyme Commision number 3.2.2.27: uracil-DNA glycosylase.
Gene Ontology
Molecular Function
GO:0004844 uracil DNA N-glycosylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006281 DNA repair

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1ui0, PDBe:1ui0, PDBj:1ui0
PDBsum1ui0
PubMed14556741
UniProtQ5SKC5|UDGA_THET8 Type-4 uracil-DNA glycosylase (Gene Name=udg)

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