Structure of PDB 1xqp Chain A Binding Site BS01

Receptor Information
>1xqp Chain A (length=252) Species: 13773 (Pyrobaculum aerophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AESQLKRVIETLRRLGIEEVLKLERRDPQYRAVCNVVKRHGETVGSRLAM
LNALISYRLTGKGEEHWEYFGKYFSQLEVIDLCRDFLKYIETSPFLKIGV
EARKKRALKACDYVPNLEDLGLTLRQLSHIVGARREQKTLVFTIKILNYA
YMCSRGVNRVLPFDIPIPVDYRVARLTWCAGLIDFPPEEALRRYEAVQKI
WDAVARETGIPPLHLDTLLWLAGRAVLYGENLHGVPKEVIALFQWRGGCR
PP
Ligand information
Ligand ID8HG
InChIInChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1
InChIKeyHCAJQHYUCKICQH-VPENINKCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O
CACTVS 3.341NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO)O3)C(=O)N1
CACTVS 3.341NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N1
ACDLabs 10.04O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O
FormulaC10 H13 N5 O5
Name2'-DEOXY-8-OXOGUANOSINE
ChEMBLCHEMBL1230628
DrugBankDB02502
ZINCZINC000016051666
PDB chain1xqp Chain A Residue 257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xqp A DNA glycosylase from Pyrobaculum aerophilum with an 8-oxoguanine binding mode and a noncanonical helix-hairpin-helix structure
Resolution1.69 Å
Binding residue
(original residue number in PDB)		Q31 S58 W69 K140 F144 P170 D172 D218 W222
Binding residue
(residue number reindexed from 1)		Q29 S56 W67 K138 F142 P168 D170 D216 W220
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.2.-
4.2.99.18: DNA-(apurinic or apyrimidinic site) lyase.
Gene Ontology
Molecular Function
GO:0000702 oxidized base lesion DNA N-glycosylase activity
GO:0003824 catalytic activity
GO:0003906 DNA-(apurinic or apyrimidinic site) endonuclease activity
GO:0016787 hydrolase activity
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0016829 lyase activity
GO:0140078 class I DNA-(apurinic or apyrimidinic site) endonuclease activity
Biological Process
GO:0006281 DNA repair
GO:0006284 base-excision repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xqp, PDBe:1xqp, PDBj:1xqp
PDBsum1xqp
PubMed15642264
UniProtQ8ZVK6|AGOG_PYRAE N-glycosylase/DNA lyase (Gene Name=PAE2237)

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