Structure of PDB 5qjq Chain D Binding Site BS01

Receptor Information
>5qjq Chain D (length=190) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTADGVAVIPVL
QRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETG
YKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFV
EVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAN
Ligand information
Ligand IDK1S
InChIInChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
InChIKeyGSNOZLZNQMLSKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)c1cc(C)nc2ncnn12
OpenEye OEToolkits 2.0.6CCN(CC)c1cc(nc2n1ncn2)C
ACDLabs 12.01n1c(cc(n2ncnc12)N(CC)CC)C
FormulaC10 H15 N5
NameN,N-diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL132767
DrugBankDB09283
ZINCZINC000000002202
PDB chain5qjq Chain C Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qjq PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.55 Å
Binding residue
(original residue number in PDB)		T45 W46 E47
Binding residue
(residue number reindexed from 1)		T32 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:5qjq, PDBe:5qjq, PDBj:5qjq
PDBsum5qjq
PubMed
UniProtQ9UKK9|NUDT5_HUMAN ADP-sugar pyrophosphatase (Gene Name=NUDT5)

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