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Bromine in PDB 8b56: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9, PDB code: 8b56 was solved by N.Straeter, C.Mueller, T.Claff, K.Sylvester, R.Weisse, S.Gao, L.Song, X.Liu, P.Zhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.60 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.833, 99.107, 102.706, 90, 90, 90
R / Rfree (%) 18.5 / 23.1

Other elements in 8b56:

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9 also contains other interesting chemical elements:

Chlorine (Cl) 10 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9 (pdb code 8b56). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9, PDB code: 8b56:

Bromine binding site 1 out of 1 in 8b56

Go back to Bromine Binding Sites List in 8b56
Bromine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Inhibitor Gd-9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br404

b:42.6
occ:1.00
 H B:THR224 2.6 58.7 1.0
HG22 B:THR224 2.9 45.8 1.0
HA B:PHE223 3.1 45.3 1.0
HD1 B:PHE223 3.1 47.1 1.0
N B:THR224 3.4 48.7 1.0
HB3 B:PHE223 3.6 52.6 1.0
O B:THR224 3.7 52.4 1.0
CG2 B:THR224 3.8 39.1 1.0
CA B:PHE223 3.9 37.5 1.0
CD1 B:PHE223 4.0 40.4 1.0
HG23 B:THR224 4.1 45.8 1.0
CB B:PHE223 4.2 43.6 1.0
C B:PHE223 4.2 39.1 1.0
C B:THR224 4.3 42.2 1.0
HG21 B:THR224 4.3 45.8 1.0
CA B:THR224 4.3 50.2 1.0
CG B:PHE223 4.6 41.2 1.0
CB B:THR224 4.7 38.3 1.0
O B:ARG222 4.8 38.4 1.0
HB B:THR224 4.9 46.2 1.0

Reference:

S.Gao, L.Song, T.Claff, M.Woodson, K.Sylvester, L.Jing, R.H.Weisse, Y.Cheng, N.Strater, L.Schakel, M.Gutschow, B.Ye, M.Yang, T.Zhang, D.Kang, K.Toth, J.Tavis, A.E.Tollefson, C.E.Muller, P.Zhan, X.Liu. Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives As Covalent Sars-Cov-2 Main Protease Inhibitors. J.Med.Chem. V. 65 16902 2022.
ISSN: ISSN 0022-2623
PubMed: 36475694
DOI: 10.1021/ACS.JMEDCHEM.2C01716
Page generated: Thu Jul 11 04:53:23 2024

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