Structure of PDB 8qxk Chain B Binding Site BS01

Receptor Information
>8qxk Chain B (length=458) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPF
SHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDC
HHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLH
RRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYT
KLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKR
EDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSF
YCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFV
QWCADRNF
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8qxk Chain A Residue 701 [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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PDB8qxk Platform-directed allostery and quaternary structure dynamics of SAMHD1 catalysis.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		Y155 V156 R451
Binding residue
(residue number reindexed from 1)		Y42 V43 R331
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003697 single-stranded DNA binding
GO:0003723 RNA binding
GO:0004540 RNA nuclease activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0008270 zinc ion binding
GO:0008832 dGTPase activity
GO:0016787 hydrolase activity
GO:0016793 triphosphoric monoester hydrolase activity
GO:0032567 dGTP binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0106375 deoxynucleoside triphosphate hydrolase activity
Biological Process
GO:0000724 double-strand break repair via homologous recombination
GO:0006203 dGTP catabolic process
GO:0006260 DNA replication
GO:0006281 DNA repair
GO:0006955 immune response
GO:0006974 DNA damage response
GO:0009264 deoxyribonucleotide catabolic process
GO:0016446 somatic hypermutation of immunoglobulin genes
GO:0045087 innate immune response
GO:0045088 regulation of innate immune response
GO:0046061 dATP catabolic process
GO:0051289 protein homotetramerization
GO:0051607 defense response to virus
GO:0060339 negative regulation of type I interferon-mediated signaling pathway
GO:0110025 DNA strand resection involved in replication fork processing
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005886 plasma membrane
GO:0035861 site of double-strand break
GO:0097197 tetraspanin-enriched microdomain

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8qxk, PDBe:8qxk, PDBj:8qxk
PDBsum8qxk
PubMed38710701
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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