Structure of PDB 6xu1 Chain E Binding Site BS08

Receptor Information

>6xu1 Chain E (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASH
NRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGP
FSAMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPE
EDICFIKEQIVGPLLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARD
CHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRNSL
HRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAY
TKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQIKIK
REDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVS
FYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYF
VQWCADRNFTKPQD

Ligand information

Ligand ID

DZ4

InChI

InChI=1S/C10H17N6O11P3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(26-7)2-25-28(18,19)15-29(20,21)27-30(22,23)24/h3-7,17H,1-2H2,(H2,11,12,13)(H2,22,23,24)(H3,15,18,19,20,21)/t5-,6+,7+/m0/s1

InChIKey

WKIPJDSLGCBQCU-RRKCRQDMSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H17 N6 O11 P3

Name

2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine

PDB chain

6xu1 Chain H Residue 701 [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	6xu1 Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	V156 F157 R372 H376 K377
Binding residue (residue number reindexed from 1)	V44 F45 R253 H257 K258
Annotation score	1
Binding affinity	MOAD: Ki=0.78uM

Enzymatic activity

Enzyme Commision number

3.1.5.-

External links

PDB	RCSB:6xu1, PDBe:6xu1, PDBj:6xu1
PDBsum	6xu1
PubMed	32576829
UniProt	Q9Y3Z3\|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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