Structure of PDB 5ao1 Chain B Binding Site BS04

Receptor Information

>5ao1 Chain B (length=443) Species: 9606 (Homo sapiens)

MKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNR
FEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPFS
HMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEED
ICFIKEQIVGPLEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFAR
DCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNS
LHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEA
YTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKI
KREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDNPIDHVSFYCKT
APNRAIEQLIRVYCKKVDRKSLYAARQYFVQWCADRNFTKPQD

Ligand information

• Ligand ID: DG3
• InChI: InChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
• InChIKey: HDRRAMINWIWTNU-NTSWFWBYSA-N
• SMILES:
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
• Formula: C10 H16 N5 O12 P3
• Name: 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL54224
• ZINC: ZINC000013516810
• PDB chain: 5ao1 Chain B Residue 1588

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ao1 Phospho-Dependent Regulation of Samhd1 Oligomerisation Couples Catalysis and Restriction.
• Resolution: 2.545 Å
• Binding residue (original residue number in PDB): K116 I118 D137 R145
• Binding residue (residue number reindexed from 1): K2 I4 D23 R31
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.5.-

External links

• PDB: RCSB:5ao1, PDBe:5ao1, PDBj:5ao1
• PDBsum: 5ao1
• PubMed: 26431200
• UniProt: Q9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)