Structure of PDB 7a5y Chain B Binding Site BS03

Receptor Information
>7a5y Chain B (length=452) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPF
SAMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCH
HLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLHR
RAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTK
LTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPKIKREDYES
LPKEVASAKPVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYCKTAPNRAI
RITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQWCADRNFTK
PQ
Ligand information
Ligand IDT8T
InChIInChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1
InChIKeyIOCRYHATDKHWPM-KUFCIHQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)N)CC3O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
FormulaC10 H16 N5 O12 P3 S
Name2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
ChEMBL
DrugBank
ZINC
PDB chain7a5y Chain B Residue 702 [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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PDB7a5y Probing the Catalytic Mechanism and Inhibition of SAMHD1 Using the Differential Properties of R p - and S p -dNTP alpha S Diastereomers.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		V156 F157 I325 R372 H376
Binding residue
(residue number reindexed from 1)		V43 F44 I204 R251 H255
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:7a5y, PDBe:7a5y, PDBj:7a5y
PDBsum7a5y
PubMed33988981
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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