Structure of PDB 8tz8 Chain A Binding Site BS01

Receptor Information
>8tz8 Chain A (length=533) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERMCGRMSDFCREHKTTLRYIIWGILIAGYLALVIAACVMNFHRALPLFV
ITVVAIFFVVWDHLMAKYESQIARFLSPGQRLLDSHWFWLKWVIWGCLIL
GVILWLVFDTAKLGQQQLVSFGGLIIYTSLTFLFSKHPTKVYWRPVFWGI
GLQFLLGLLILRTEPGFMAFDWLGKQVQTFLGYSDAGASFVFGEKYTDHF
FAFKVLPIVIFFSTVMSMLYYLGLMQWIIRKVGWVMLVTMGTSPVESVVA
SGNIFIGQTESPLLVRPYLPYVTKSELHAIMTAGFSTIAGSVLGAYISFG
VSSSHLLTASVMSAPAALAISKLFWPETETPKINLKNAMKMESGDSRNLL
EAATQGASSSISLVANIAVNLIAFLALLSFMNSALSWLGNMFDYPQLSFE
VICSYVFMPFAFMMGVDWQDSFMVAKLIGYKTFFNEFVAYQQLSKLISLR
QVGGPKFVDGVQQYMSMRSEAISTYALCGFANFGSLGIVIGGLTSMAPSR
KRDITAGAMRALIAGTIACFLTACIAGMLTNTP
Ligand information
Ligand IDXMO
InChIInChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
InChIKeyHTNPEHXGEKVIHG-QCNRFFRDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
OpenEye OEToolkits 2.0.7CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)NO)O)O
OpenEye OEToolkits 2.0.7CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O
CACTVS 3.385CC(C)C(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO
CACTVS 3.385CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)NO
FormulaC13 H19 N3 O7
NameN-hydroxy-5'-O-(2-methylpropanoyl)cytidine;
Molnupiravir
ChEMBL
DrugBank
ZINC
PDB chain8tz8 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tz8 Antiviral drug recognition and elevator-type transport motions of CNT3.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		V381 N524 E525 F526 F569
Binding residue
(residue number reindexed from 1)		V292 N435 E436 F437 F480
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005337 nucleoside transmembrane transporter activity
GO:0015213 uridine transmembrane transporter activity
GO:0015389 pyrimidine- and adenosine-specific:sodium symporter activity
GO:0015390 purine-specific nucleoside:sodium symporter activity
Biological Process
GO:0015855 pyrimidine nucleobase transport
GO:0015860 purine nucleoside transmembrane transport
GO:0015862 uridine transmembrane transport
GO:0015864 pyrimidine nucleoside transport
GO:0035725 sodium ion transmembrane transport
GO:0072531 pyrimidine-containing compound transmembrane transport
GO:1901642 nucleoside transmembrane transport
GO:1904823 purine nucleobase transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0031526 brush border membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tz8, PDBe:8tz8, PDBj:8tz8
PDBsum8tz8
PubMed38418906
UniProtF1MGR1

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