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Chlorine in PDB 7n44: Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13)
Enzymatic activity of Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13)
All present enzymatic activity of Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13):
3.4.22.69;
3.4.22.69;
Protein crystallography data
The structure of Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13), PDB code: 7n44
was solved by
R.A.Reilly,
C.H.Zhang,
M.G.Deshmukh,
J.A.Ippolito,
K.Hollander,
W.L.Jorgensen,
K.S.Anderson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 57.19 / 1.94 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 116.895, 53.309, 44.911, 90, 101.89, 90 |
| R / Rfree (%) | 18.6 / 21.9 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13)
(pdb code 7n44). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13), PDB code: 7n44:
In total only one binding site of Chlorine was determined in the Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13), PDB code: 7n44:
Chlorine binding site 1 out of 1 in 7n44
Go back to
Chlorine Binding Sites List in 7n44
Chlorine binding site 1 out
of 1 in the Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of the Sars-Cov-2 (2019-Ncov) Main Protease in Complex with 5-(3-{3-Chloro-5-[(5-Methyl-1,3-Thiazol-4-Yl) Methoxy]Phenyl}-2-Oxo-2H-[1,3'-Bipyridin]-5-Yl)Pyrimidine-2,4(1H,3H)- Dione (Compound 13) within 5.0Å range:
|
Reference:
C.H.Zhang,
K.A.Spasov,
R.A.Reilly,
K.Hollander,
E.A.Stone,
J.A.Ippolito,
M.E.Liosi,
M.G.Deshmukh,
J.Tirado-Rives,
S.Zhang,
Z.Liang,
S.J.Miller,
F.Isaacs,
B.D.Lindenbach,
K.S.Anderson,
W.L.Jorgensen.
Optimization of Triarylpyridinone Inhibitors of the Main Protease of Sars-Cov-2 to Low-Nanomolar Antiviral Potency Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00326
Page generated: Sun Jul 13 04:18:51 2025
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00326
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