Structure of PDB 6txe Chain I Binding Site BS02

Receptor Information

>6txe Chain I (length=477) 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
CADRNFTKPQDGDVIAPLITPQKKEWN

Ligand information

Ligand ID

1FZ

InChI

InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-27(17,18)12-28(19,20)26-29(21,22)23/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)(H2,21,22,23)(H3,12,17,18,19,20)/t6-,7+,8+/m0/s1

InChIKey

YRKUYVYMPXAOAT-XLPZGREQSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.370	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O

Formula

C10 H18 N3 O13 P3

Name

5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine

PDB chain

6txe Chain I Residue 704 [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)	Q149 L150 R164 D207 H215 H233 D311 K312 Y315 D319 R366 Y374
Binding residue (residue number reindexed from 1)	Q35 L36 R50 D93 H101 H119 D189 K190 Y193 D197 R244 Y252
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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