Structure of PDB 5qjz Chain B Binding Site BS04

Receptor Information
>5qjz Chain B (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKQTADGVAV
IPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELE
EETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGD
GEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAN
Ligand information
Ligand IDK2V
InChIInChI=1S/C12H13N3/c1-9(13)10-2-4-11(5-3-10)12-6-14-8-15-7-12/h2-9H,13H2,1H3/t9-/m1/s1
InChIKeyAEJFWHRDKIKKDQ-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(cc1)c2cncnc2)N
CACTVS 3.385C[CH](N)c1ccc(cc1)c2cncnc2
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)c2cncnc2)N
CACTVS 3.385C[C@@H](N)c1ccc(cc1)c2cncnc2
ACDLabs 12.01n2cc(c1ccc(cc1)C(N)C)cnc2
FormulaC12 H13 N3
Name(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
ChEMBL
DrugBank
ZINCZINC000052886561
PDB chain5qjz 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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PDB5qjz PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.52 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:5qjz, PDBe:5qjz, PDBj:5qjz
PDBsum5qjz
PubMed
UniProtQ9UKK9|NUDT5_HUMAN ADP-sugar pyrophosphatase (Gene Name=NUDT5)

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