Structure of PDB 6txa Chain O Binding Site BS01
Receptor Information
>6txa Chain O (length=486) Species:
9606
(Homo sapiens) [
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TMKVINDPIHGHIELHPLLVRIINTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPF
SHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLESPVEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKW
DYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMF
HTRNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAI
DDMEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPT
GQIKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKN
PIDHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLY
AARQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWN
Ligand information
Ligand ID
XG4
InChI
InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
InChIKey
DWGAAFQEGIMTIA-KVQBGUIXSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.7.0
c1nc2c(n1C3CC(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370
NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370
NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
Formula
C10 H17 N6 O12 P3
Name
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
ChEMBL
DrugBank
ZINC
ZINC000032016794
PDB chain
6txa Chain N Residue 708 [
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Receptor-Ligand Complex Structure
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PDB
6txa
Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Resolution
2.853 Å
Binding residue
(original residue number in PDB)
V156 F157 R372 H376 K377
Binding residue
(residue number reindexed from 1)
V43 F44 R259 H263 K264
Annotation score
1
Enzymatic activity
Enzyme Commision number
3.1.5.-
External links
PDB
RCSB:6txa
,
PDBe:6txa
,
PDBj:6txa
PDBsum
6txa
PubMed
32576829
UniProt
Q9Y3Z3
|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)
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