Structure of PDB 1ui0 Chain A Binding Site BS03

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 212 [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)		R64 I65 K171 W175
Binding residue
(residue number reindexed from 1)		R63 I64 K170 W174
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
View graph for
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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