Structure of PDB 4to6 Chain A Binding Site BS06

Receptor Information
>4to6 Chain A (length=480) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGPF
SHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLELWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARD
CHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSL
HRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAY
TKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIK
REDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVS
FYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYF
VQWCADRNFTKPQDGDVIAPLITPQKKEWN
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 chain4to6 Chain D Residue 704 [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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PDB4to6 Structural basis of cellular dNTP regulation by SAMHD1.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		K116 V117 I118 D137 R145
Binding residue
(residue number reindexed from 1)		K3 V4 I5 D24 R32
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:4to6, PDBe:4to6, PDBj:4to6
PDBsum4to6
PubMed25267621
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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