Structure of PDB 5qj9 Chain C Binding Site BS03

Receptor Information
>5qj9 Chain C (length=192) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKQTADGVAVI
PVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEE
ETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDG
EFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHA
Ligand information
Ligand IDK0D
InChIInChI=1S/C9H13N3O2S/c1-6-5-14-7(2)4-12(6)9(13)8-3-10-15-11-8/h3,6-7H,4-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyIKMQGCCZPWFVJE-NKWVEPMBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(C(CO1)C)C(=O)c2cnsn2
ACDLabs 12.01n2cc(C(N1C(C)COC(C)C1)=O)ns2
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](CO1)C)C(=O)c2cnsn2
CACTVS 3.385C[CH]1CN([CH](C)CO1)C(=O)c2cnsn2
CACTVS 3.385C[C@@H]1CN([C@@H](C)CO1)C(=O)c2cnsn2
FormulaC9 H13 N3 O2 S
Name[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
ChEMBL
DrugBank
ZINCZINC000049090219
PDB chain5qj9 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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PDB5qj9 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W28 R51
Binding residue
(residue number reindexed from 1)		W14 R37
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:5qj9, PDBe:5qj9, PDBj:5qj9
PDBsum5qj9
PubMed
UniProtQ9UKK9|NUDT5_HUMAN ADP-sugar pyrophosphatase (Gene Name=NUDT5)

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