Structure of PDB 6dw4 Chain B Binding Site BS06

Receptor Information
>6dw4 Chain B (length=481) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASH
NRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGP
FSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPE
EDICFIKEQIVGPLELWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFAR
DCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNS
LHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEA
YTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKI
KREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHV
SFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQY
FVQWCADRNFTKPQDGDVIAPLITPQKKEWN
Ligand information
Ligand IDHF7
InChIInChI=1S/C11H18N5O12P3/c1-5-14-10(12)9-11(15-5)16(4-13-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,6-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKeyQIXLXEXDORUMBZ-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Cc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Cc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2n1
ACDLabs 12.01c3(nc(c2c(n(C1CC(C(COP(=O)(O)OP(OP(O)(O)=O)(=O)O)O1)O)cn2)n3)N)C
FormulaC11 H18 N5 O12 P3
Name2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate);
Cladribine-TRIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain6dw4 Chain A Residue 703 [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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PDB6dw4 The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		V117 N119
Binding residue
(residue number reindexed from 1)		V5 N7
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:6dw4, PDBe:6dw4, PDBj:6dw4
PDBsum6dw4
PubMed30305425
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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