Structure of PDB 7b63 Chain A Binding Site BS01

Receptor Information
>7b63 Chain A (length=156) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEE
CAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSE
PKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVG
YKGNHL
Ligand information
Ligand IDSYW
InChIInChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyRNXDBFXSUVUJIV-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C
CACTVS 3.385C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
CACTVS 3.385C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
FormulaC22 H22 N4 O5 S
Name(R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one;
6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one;
TH7755
ChEMBL
DrugBank
ZINC
PDB chain7b63 Chain A Residue 201 [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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PDB7b63 Crystal structures of NUDT15 variants enabled by a potent inhibitor reveal the structural basis for thiopurine sensitivity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G15 V16 G17 L45 G48 E88 N89 Y90 Y92 T94 F135 G137 L138
Binding residue
(residue number reindexed from 1)		G7 V8 G9 L37 G40 E80 N81 Y82 Y84 T86 F127 G129 L130
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.9: nucleotide diphosphatase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0035539 8-oxo-7,8-dihydrodeoxyguanosine triphosphate pyrophosphatase activity
GO:0044715 8-oxo-dGDP phosphatase activity
GO:0046872 metal ion binding
GO:0047429 nucleoside triphosphate diphosphatase activity
Biological Process
GO:0000278 mitotic cell cycle
GO:0000302 response to reactive oxygen species
GO:0006195 purine nucleotide catabolic process
GO:0006203 dGTP catabolic process
GO:0009217 purine deoxyribonucleoside triphosphate catabolic process
GO:0042178 xenobiotic catabolic process
GO:0042262 DNA protection
GO:0055086 nucleobase-containing small molecule metabolic process
GO:0061136 regulation of proteasomal protein catabolic process
GO:1901292 nucleoside phosphate catabolic process
Cellular Component
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:7b63, PDBe:7b63, PDBj:7b63
PDBsum7b63
PubMed33753169
UniProtQ9NV35|NUD15_HUMAN Nucleotide triphosphate diphosphatase NUDT15 (Gene Name=NUDT15)

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