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Magnesium in PDB 7tiu: Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46

Enzymatic activity of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46, PDB code: 7tiu was solved by F.Forouhar, H.Liu, S.Iketani, A.Zack, N.Khanizeman, E.Bednarova, B.Fowler, S.J.Hong, H.Mohri, M.S.Nair, Y.Huang, N.E.S.Tay, S.Lee, C.Karan, S.J.Resnick, C.Quinn, W.Li, H.Shion, C.Jurtschenko, M.A.Lauber, T.Mcdonald, M.E.Stokes, B.Hurst, T.Rovis, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.81 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 97.23, 81.014, 54.507, 90, 116.44, 90
R / Rfree (%) 16.8 / 19.6

Other elements in 7tiu:

The structure of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46 (pdb code 7tiu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46, PDB code: 7tiu:

Magnesium binding site 1 out of 1 in 7tiu

Go back to Magnesium Binding Sites List in 7tiu
Magnesium binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB46 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:60.3
occ:1.00
 OD1 A:ASP263 2.0 83.8 1.0
O A:HOH501 2.1 55.6 1.0
OD1 A:ASN221 2.4 57.7 1.0
O A:PHE223 2.6 59.3 1.0
O A:ASN221 2.6 52.3 1.0
O A:ASP263 2.7 46.7 1.0
CG A:ASP263 3.2 80.9 1.0
C A:ASN221 3.5 47.6 1.0
CG A:ASN221 3.5 58.7 1.0
C A:ASP263 3.6 45.3 1.0
C A:PHE223 3.8 62.1 1.0
OG A:SER267 3.8 54.4 1.0
N A:ASN221 3.8 48.4 1.0
N A:PHE223 3.9 64.3 1.0
CB A:ALA266 3.9 51.6 1.0
CA A:ASP263 3.9 50.8 1.0
OD2 A:ASP263 4.0 88.0 1.0
CA A:ASN221 4.1 51.0 1.0
CB A:ASP263 4.1 60.8 1.0
N A:SER267 4.2 47.4 1.0
C A:ARG222 4.3 65.8 1.0
CA A:PHE223 4.4 57.6 1.0
ND2 A:ASN221 4.4 56.8 1.0
CB A:ASN221 4.4 54.8 1.0
N A:ARG222 4.4 51.1 1.0
N A:MET264 4.6 44.8 1.0
C A:ALA266 4.7 50.3 1.0
CA A:ALA266 4.7 48.7 1.0
CA A:ARG222 4.8 59.1 1.0
CB A:SER267 4.8 50.9 1.0
O A:ARG222 4.8 72.2 1.0
N A:THR224 4.9 62.2 1.0
CA A:SER267 4.9 46.1 1.0
CB A:PHE223 4.9 67.3 1.0
N A:ALA266 5.0 46.9 1.0

Reference:

H.Liu, S.Iketani, A.Zask, N.Khanizeman, E.Bednarova, F.Forouhar, B.Fowler, S.J.Hong, H.Mohri, M.S.Nair, Y.Huang, N.E.S.Tay, S.Lee, C.Karan, S.J.Resnick, C.Quinn, W.Li, H.Shion, X.Xia, J.D.Daniels, M.Bartolo-Cruz, M.Farina, P.Rajbhandari, C.Jurtschenko, M.A.Lauber, T.Mcdonald, M.E.Stokes, B.L.Hurst, T.Rovis, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Optimized Drug-Like Small Molecule Inhibitors of the Sars-Cov-2 3CL Protease For Treatment of Covid-19. Nat Commun V. 13 1891 2022.
ISSN: ESSN 2041-1723
PubMed: 35393402
DOI: 10.1038/S41467-022-29413-2
Page generated: Thu Oct 3 09:18:20 2024

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