Structure of PDB 6dwd Chain C Binding Site BS01

Receptor Information
>6dwd Chain C (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 IDHDV
InChIInChI=1S/C11H17FN5O12P3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(18)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5-6,8,11,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)/t5-,6+,8-,11-/m1/s1
InChIKeyBGNIGZFVXIGOQD-WCGPTHBMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F)c2n1
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N
CACTVS 3.385Cc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F)c2n1
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N
ACDLabs 12.01O=P(OCC1OC(C(C1O)F)n3c2c(c(nc(n2)C)N)nc3)(O)OP(OP(O)(=O)O)(O)=O
FormulaC11 H17 F N5 O12 P3
Name9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine;
Clofarabine-TRIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain6dwd Chain D 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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PDB6dwd The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Resolution1.7 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:6dwd, PDBe:6dwd, PDBj:6dwd
PDBsum6dwd
PubMed30305425
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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