Structure of PDB 4bzc Chain B Binding Site BS05

Receptor Information

>4bzc Chain B (length=477) Species: 9606 (Homo sapiens)

DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASH
NRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGP
FSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPE
EDICFIKEQIVGPLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDC
HHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLH
RRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYT
KLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKR
YESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYC
KTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQW
CADRNFTKPQDGDVIAPLITPQKKEWN

Ligand information

• Ligand ID: T8T
• InChI: InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1
• InChIKey: IOCRYHATDKHWPM-KUFCIHQDSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
  CACTVS 3.385: NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
  OpenEye OEToolkits 1.7.6: c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
  ACDLabs 12.01: O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)N)CC3O
  CACTVS 3.385: NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
• Formula: C10 H16 N5 O12 P3 S
• Name: 2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
• PDB chain: 4bzc Chain C Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bzc Mechanism of Allosteric Activation of Samhd1 by Dgtp
• Resolution: 2.88 Å
• Binding residue (original residue number in PDB): V117 N119
• Binding residue (residue number reindexed from 1): V5 N7
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.5.-

External links

• PDB: RCSB:4bzc, PDBe:4bzc, PDBj:4bzc
• PDBsum: 4bzc
• PubMed: 24141705
• UniProt: Q9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)