Structure of PDB 5qjl Chain A Binding Site BS03

Receptor Information
>5qjl 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 IDJJM
InChIInChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)
InChIKeyMLUHWTUFJZKUST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3cnn(c3ncn2)C
ACDLabs 12.01c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
CACTVS 3.385Cn1ncc2c(Nc3cccc(C)c3)ncnc12
FormulaC13 H13 N5
Name1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1613442
DrugBank
ZINCZINC000001298979
PDB chain5qjl Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qjl PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.66 Å
Binding residue
(original residue number in PDB)		W28 E166
Binding residue
(residue number reindexed from 1)		W15 E153
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:5qjl, PDBe:5qjl, PDBj:5qjl
PDBsum5qjl
PubMed
UniProtQ9UKK9|NUDT5_HUMAN ADP-sugar pyrophosphatase (Gene Name=NUDT5)

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