Structure of PDB 7tu8 Chain E Binding Site BS02

Receptor Information
>7tu8 Chain E (length=434) Species: 398720 (Leeuwenhoekiella blandensis MED217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWEHLLSLKRQGDTAKRLRIEQDDTRLGFEVDYDRIIFSAPFRSLQDKTQ
VIPLSKDFVHTRLTHSLEVSVVGRSLGRMVGKKLLEKYPHLEQVYGYKFN
DFGAIVAAAALAHDIGNPPFGASGEKAIGEFFKNGYGKRYKDSLTAKEYQ
DLIKFEGNANGFKVLSQSKPGAQGGLRLSYATLGAFMKYPKESLPHKPSD
HIADKKYGFFQSERALFEDVAQELGLLKRSTTDDVSWSRHPLAYLVEAAD
DICYTIIDFEDGINLGLIPEEYALEYMVKLVGQTIDRNKYNALQETSDRV
SYLRALAIGTLINESVDTFMKYEEEILAGTFDQSLIDKSNYQAQITDIIN
LSIERIYNSREVIEKEIAGYEILSTLLEARCRALDNNDTHYNQLIQQLLA
PEKSLYENLIQICAEVSTMTDGKALRNYKKIKGL
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[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(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain7tu8 Chain E Residue 502 [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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PDB7tu8 High-resolution structures of the SAMHD1 dGTPase homolog from Leeuwenhoekiella blandensis reveal a novel mechanism of allosteric activation by dATP.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R28 R37
Binding residue
(residue number reindexed from 1)		R26 R35
Annotation score3
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7tu8, PDBe:7tu8, PDBj:7tu8
PDBsum7tu8
PubMed35643313
UniProtA3XHN1

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