Structure of PDB 8tz9 Chain C Binding Site BS01
Receptor Information
>8tz9 Chain C (length=533) Species:
9913
(Bos taurus) [
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ERMCGRMSDFCREHKTTLRYIIWGILIAGYLALVIAACVMNFHRALPLFV
ITVVAIFFVVWDHLMAKYESQIARFLSPGQRLLDSHWFWLKWVIWGCLIL
GVILWLVFDTAKLGQQQLVSFGGLIIYTSLTFLFSKHPTKVYWRPVFWGI
GLQFLLGLLILRTEPGFMAFDWLGKQVQTFLGYSDAGASFVFGEKYTDHF
FAFKVLPIVIFFSTVMSMLYYLGLMQWIIRKVGWVMLVTMGTSPVESVVA
SGNIFIGQTESPLLVRPYLPYVTKSELHAIMTAGFSTIAGSVLGAYISFG
VSSSHLLTASVMSAPAALAISKLFWPETETPKINLKNAMKMESGDSRNLL
EAATQGASSSISLVANIAVNLIAFLALLSFMNSALSWLGNMFDYPQLSFE
VICSYVFMPFAFMMGVDWQDSFMVAKLIGYKTFFNEFVAYQQLSKLISLR
QVGGPKFVDGVQQYMSMRSEAISTYALCGFANFGSLGIVIGGLTSMAPSR
KRDITAGAMRALIAGTIACFLTACIAGMLTNTP
Ligand information
Ligand ID
XMO
InChI
InChI=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
InChIKey
HTNPEHXGEKVIHG-QCNRFFRDSA-N
SMILES
Software
SMILES
ACDLabs 12.01
CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
OpenEye OEToolkits 2.0.7
CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)NO)O)O
OpenEye OEToolkits 2.0.7
CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O
CACTVS 3.385
CC(C)C(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO
CACTVS 3.385
CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)NO
Formula
C13 H19 N3 O7
Name
N-hydroxy-5'-O-(2-methylpropanoyl)cytidine;
Molnupiravir
ChEMBL
DrugBank
ZINC
PDB chain
8tz9 Chain C Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
8tz9
Antiviral drug recognition and elevator-type transport motions of CNT3.
Resolution
3.67 Å
Binding residue
(original residue number in PDB)
Q347 E349 I456 F526 F569
Binding residue
(residue number reindexed from 1)
Q258 E260 I367 F437 F480
Annotation score
1
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8tz9
,
PDBe:8tz9
,
PDBj:8tz9
PDBsum
8tz9
PubMed
38418906
UniProt
F1MGR1
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