Structure of PDB 5lpg Chain A Binding Site BS02

Receptor Information
>5lpg 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 ID71V
InChIInChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1
InChIKeyBPZXYEUJBFHASJ-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(S)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
CACTVS 3.385Nc1nc(S)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
OpenEye OEToolkits 2.0.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2S)N
OpenEye OEToolkits 2.0.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc(nc2S)N
FormulaC10 H14 N5 O7 P S
Name[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-sulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
6-Thio-GMP
ChEMBLCHEMBL1812063
DrugBank
ZINC
PDB chain5lpg Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lpg NUDT15 Hydrolyzes 6-Thio-DeoxyGTP to Mediate the Anticancer Efficacy of 6-Thioguanine.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q44 L45 G47 G48 H49 Y90 F135 G137 L138
Binding residue
(residue number reindexed from 1)		Q36 L37 G39 G40 H41 Y82 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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Molecular Function
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Cellular Component
External links
PDB RCSB:5lpg, PDBe:5lpg, PDBj:5lpg
PDBsum5lpg
PubMed27530327
UniProtQ9NV35|NUD15_HUMAN Nucleotide triphosphate diphosphatase NUDT15 (Gene Name=NUDT15)

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