Magnesium in PDB 7tiv: Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB48

Enzymatic activity of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB48

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB48:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB48, PDB code: 7tiv 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) 48.90 / 2.08
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 96.394, 81.46, 54.639, 90, 116.5, 90
R / Rfree (%) 17.6 / 21.6

Other elements in 7tiv:

The structure of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB48 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 EB48 (pdb code 7tiv). 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 EB48, PDB code: 7tiv:

Magnesium binding site 1 out of 1 in 7tiv

Go back to Magnesium Binding Sites List in 7tiv
Magnesium binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB48


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 EB48 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:64.0
occ:1.00
 OD1 A:ASP263 2.1 73.3 1.0
OD1 A:ASN221 2.2 59.5 1.0
O A:PHE223 2.6 70.9 1.0
O A:ASP263 2.7 44.4 1.0
O A:ASN221 2.8 51.7 1.0
CG A:ASP263 3.3 72.8 1.0
CG A:ASN221 3.4 56.4 1.0
OG A:SER267 3.4 63.9 1.0
C A:ASN221 3.5 56.5 1.0
C A:ASP263 3.6 46.0 1.0
C A:PHE223 3.7 68.7 1.0
CB A:ALA266 3.8 46.0 1.0
N A:PHE223 3.8 67.4 1.0
N A:ASN221 3.9 50.9 1.0
CA A:ASP263 4.0 49.0 1.0
N A:SER267 4.0 47.8 1.0
CA A:ASN221 4.1 55.6 1.0
OD2 A:ASP263 4.2 77.0 1.0
O A:HOH544 4.2 70.0 1.0
C A:ARG222 4.2 70.4 1.0
CA A:PHE223 4.2 64.1 1.0
ND2 A:ASN221 4.2 55.4 1.0
CB A:ASP263 4.2 57.4 1.0
CB A:ASN221 4.3 49.1 1.0
N A:ARG222 4.4 64.3 1.0
C A:ALA266 4.5 49.2 1.0
CB A:SER267 4.6 56.2 1.0
CB A:PHE223 4.6 68.2 1.0
CA A:ALA266 4.6 42.5 1.0
CA A:ARG222 4.6 69.8 1.0
N A:MET264 4.6 42.5 1.0
CA A:SER267 4.7 48.2 1.0
O A:ARG222 4.8 76.8 1.0
N A:THR224 4.8 60.5 1.0
N A:ALA266 4.9 43.5 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 Apr 6 22:56:41 2023

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