Structure of PDB 4to0 Chain D Binding Site BS03

Receptor Information

>4to0 Chain D (length=484) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASH
NRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGP
FSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPE
EDICFIKEQIVGPLESPVLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDY
FARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHT
RNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDD
MEAYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQ
IKIKREDYESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPI
DHVSFYCKTAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAA
RQYFVQWCADRNFTKPQDGDVIAPLITPQKKEWN

Ligand information

Ligand ID

DCP

InChI

InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChIKey

RGWHQCVHVJXOKC-SHYZEUOFSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.5.0	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2

Formula

C9 H16 N3 O13 P3

Name

2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE

PDB chain

4to0 Chain D Residue 702 [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	4to0 Structural basis of cellular dNTP regulation by SAMHD1.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Q149 L150 R164 R206 H210 H215 H233 D311 K312 Y315 D319 R366 Y374
Binding residue (residue number reindexed from 1)	Q37 L38 R52 R94 H98 H103 H121 D196 K197 Y200 D204 R251 Y259
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.1.5.-

External links

PDB	RCSB:4to0, PDBe:4to0, PDBj:4to0
PDBsum	4to0
PubMed	25267621
UniProt	Q9Y3Z3\|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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