Structure of PDB 6txa Chain B Binding Site BS04

Receptor Information

>6txa Chain B (length=479) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TMKVINDPIHGHIELHPLLVRIINTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPF
SHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDC
HHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLH
RRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYT
KLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKR
EDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSF
YCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFV
QWCADRNFTKPQDGDVIAPLITPQKKEWN

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 B Residue 705 [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)	Q149 L150 R164 D207 H215 H233 D311 K312 Y315 D319 R366 Y374 Q375
Binding residue (residue number reindexed from 1)	Q36 L37 R51 D94 H102 H120 D191 K192 Y195 D199 R246 Y254 Q255
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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