Structure of PDB 6txe Chain L Binding Site BS02

Receptor Information

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

MKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNR
FEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPFS
HMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEED
ICFIKEQIVGPLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHH
LGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSLHRR
AYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKL
TDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIKRED
YESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYC
KTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQW
CADRNFTKPQDGDVIAPLITPQKKEWND

Ligand information

Ligand ID

DTP

InChI

InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChIKey

SUYVUBYJARFZHO-RRKCRQDMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O

Formula

C10 H16 N5 O12 P3

Name

2'-DEOXYADENOSINE 5'-TRIPHOSPHATE

PDB chain

6txe Chain J Residue 706 [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	6txe Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Resolution	3.19 Å
Binding residue (original residue number in PDB)	V117 I118 N119
Binding residue (residue number reindexed from 1)	V3 I4 N5
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.5.-

External links

PDB	RCSB:6txe, PDBe:6txe, PDBj:6txe
PDBsum	6txe
PubMed	32576829
UniProt	Q9Y3Z3\|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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