Structure of PDB 5qju Chain A Binding Site BS03

Receptor Information
>5qju Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVA
VIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALREL
EEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPG
DGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHA
Ligand information
Ligand IDK2G
InChIInChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
InChIKeyPCWKLVQVDIXCTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(cnc1C(C)C)Cl)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)c1ncc(c(n1)C(=O)N)Cl
CACTVS 3.385CC(C)c1ncc(Cl)c(n1)C(N)=O
FormulaC8 H10 Cl N3 O
Name5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000050121209
PDB chain5qju Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qju PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.77 Å
Binding residue
(original residue number in PDB)		W46 E47
Binding residue
(residue number reindexed from 1)		W33 E34
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.96: ADP-D-ribose pyrophosphorylase.
3.6.1.13: ADP-ribose diphosphatase.
3.6.1.58: 8-oxo-dGDP phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0016462 pyrophosphatase activity
GO:0016740 transferase activity
GO:0016779 nucleotidyltransferase activity
GO:0016787 hydrolase activity
GO:0017110 nucleoside diphosphate phosphatase activity
GO:0019144 ADP-sugar diphosphatase activity
GO:0030515 snoRNA binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0044715 8-oxo-dGDP phosphatase activity
GO:0044716 8-oxo-GDP phosphatase activity
GO:0046872 metal ion binding
GO:0047631 ADP-ribose diphosphatase activity
GO:0140933 5'-(N(7)-methylguanosine 5'-triphospho)-[mRNA] hydrolase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006338 chromatin remodeling
GO:0006753 nucleoside phosphate metabolic process
GO:0009117 nucleotide metabolic process
GO:0009191 ribonucleoside diphosphate catabolic process
GO:0019303 D-ribose catabolic process
GO:0019693 ribose phosphate metabolic process
GO:0055086 nucleobase-containing small molecule metabolic process
GO:1990966 ATP generation from poly-ADP-D-ribose
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5qju, PDBe:5qju, PDBj:5qju
PDBsum5qju
PubMed
UniProtQ9UKK9|NUDT5_HUMAN ADP-sugar pyrophosphatase (Gene Name=NUDT5)

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