Structure of PDB 6txa Chain K Binding Site BS01

Receptor Information

>6txa Chain K (length=478) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MKVINDPIHGHIELHPLLVRIINTPQFQRLRYIKQLGGGYYVFPGASHNR
FEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPFS
HMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEED
ICFIKEQIVGPLLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCH
HLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLHR
RAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTK
LTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKRE
DYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFY
CKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQ
WCADRNFTKPQDGDVIAPLITPQKKEWN

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

PDB chain

6txa Chain J Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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)	V42 F43 R251 H255 K256
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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