Structure of PDB 4rxr Chain B Binding Site BS04

Receptor Information
>4rxr Chain B (length=493) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGSQIHVDTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLG
GGYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQI
AGLCHDLGHGPFSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIK
PVMEQYGLIPEEDIYFIKEQIVGPLESLWPYKGRPENKSFLYEIVSNKRN
GIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEV
GNLYDMFHTRNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKK
YRISTAIDDMEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKY
VGETQPTGQIKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMD
YGMQEKNPIDHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKK
VDRKSLYAARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWN
Ligand information
Ligand IDDCP
InChIInChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyRGWHQCVHVJXOKC-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
FormulaC9 H16 N3 O13 P3
Name2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL560403
DrugBankDB03258
ZINCZINC000008215945
PDB chain4rxr Chain B Residue 804 [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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PDB4rxr The mechanism of substrate-controlled allosteric regulation of SAMHD1 activated by GTP.
Resolution2.117 Å
Binding residue
(original residue number in PDB)		Q149 L150 R164 H215 K312 Y315 D319 R366 H370 Y374
Binding residue
(residue number reindexed from 1)		Q48 L49 R63 H114 K206 Y209 D213 R260 H264 Y268
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:4rxr, PDBe:4rxr, PDBj:4rxr
PDBsum4rxr
PubMed25760601
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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