Structure of PDB 7tu7 Chain E Binding Site BS01

Receptor Information
>7tu7 Chain E (length=431) Species: 398720 (Leeuwenhoekiella blandensis MED217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWEHLLSLKRQGDTAKRLRIEQLGFEVDYDRIIFSAPFRSLQDKTQVIPL
SKTDFVHTRLTHSLEVSVVGRSLGRMVGKKLLEKYPHLEQVYGYKFNDFG
AIVAAAALAHDIGNPPFGASGEKAIGEFFKNGYGKRYKDSLTAKEYQDLI
KFEGNANGFKVLSQSKPGAQGGLRLSYATLGAFMKYPKESLPHKPSDHIA
DKKYGFFQSERALFEDVAQELGLLKRSTTDDVSWSRHPLAYLVEAADDIC
YTIIDFEDGINLGLIPEEYALEYMVKLVGQTIDRNKYNALQETSDRVSYL
RALAIGTLINESVDTFMKYEEEILAGTFDQSLIDKSNYQAQITDIINLSI
ERIYNSREVIEKEIAGYEILSTLLEARCRALDNNDTHYNQLIQQLLAPEK
SLYENLIQICAEVSTMTDGKALRNYKKIKGL
Ligand information
Ligand IDDGT
InChIInChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChIKeyHAAZLUGHYHWQIW-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O13 P3
Name2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL477486
DrugBankDB02181
ZINCZINC000008215755
PDB chain7tu7 Chain E Residue 501 [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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PDB7tu7 High-resolution structures of the SAMHD1 dGTPase homolog from Leeuwenhoekiella blandensis reveal a novel mechanism of allosteric activation by dATP.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q52 V53 K191 D253 D261
Binding residue
(residue number reindexed from 1)		Q46 V47 K185 D247 D255
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.5.1: dGTPase.
Gene Ontology
Molecular Function
GO:0008832 dGTPase activity
GO:0016787 hydrolase activity
GO:0016793 triphosphoric monoester hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006203 dGTP catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7tu7, PDBe:7tu7, PDBj:7tu7
PDBsum7tu7
PubMed35643313
UniProtA3XHN1

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