Bromine in PDB 8die: Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors

All present enzymatic activity of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors:
3.4.22.69;

The structure of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8die was solved by I.Singh, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.64 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.923, 53.751, 115.119, 90, 101.06, 90
R / Rfree (%)	25.4 / 30.4

The binding sites of Bromine atom in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors (pdb code 8die). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8die:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:81.1 occ:1.00 BR11 A:U1J401 0.0 81.1 1.0 C10 A:U1J401 1.9 54.8 1.0 C09 A:U1J401 2.8 47.4 1.0 C12 A:U1J401 2.8 47.5 1.0 CG2 A:THR25 3.3 42.1 1.0 O A:THR26 3.8 41.2 1.0 N13 A:U1J401 4.0 49.9 1.0 C08 A:U1J401 4.1 48.8 1.0 N A:THR26 4.1 37.0 1.0 CB A:THR25 4.1 39.7 1.0 CA A:THR25 4.2 40.7 1.0 OG1 A:THR25 4.3 48.7 1.0 C A:THR26 4.5 35.1 1.0 C14 A:U1J401 4.5 49.1 1.0 C A:THR25 4.6 39.3 1.0 OD1 A:ASN142 4.7 44.9 1.0 CA A:THR26 5.0 33.0 1.0

Bromine binding site 2 out of 2 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:81.1 occ:1.00 BR11 B:U1J401 0.0 81.1 1.0 C10 B:U1J401 1.9 54.8 1.0 C09 B:U1J401 2.8 47.4 1.0 C12 B:U1J401 2.8 47.5 1.0 CG2 B:THR25 3.5 47.6 1.0 O B:THR26 3.7 45.1 1.0 N13 B:U1J401 4.0 49.9 1.0 C08 B:U1J401 4.1 48.8 1.0 N B:THR26 4.1 50.3 1.0 CA B:THR25 4.4 50.7 1.0 CB B:THR25 4.4 48.8 1.0 C B:THR26 4.5 45.9 1.0 C14 B:U1J401 4.5 49.1 1.0 C B:THR25 4.7 47.5 1.0 OD1 B:ASN142 4.7 47.2 1.0 OG1 B:THR25 4.8 53.8 1.0 CA B:THR26 4.9 47.5 1.0

E.A.Fink, C.Bardine, S.Gahbauer, I.Singh, K.White, S.Gu, X.Wan, B.Ary, I.Glenn, J.O'connell Iii, H.O.Donnell, P.Fajtova, J.Lyu, S.Vigneron, N.Young, C.Cohort, I.S.Kondratov, A.O.Donoghue, Y.Moroz, J.Taunton, A.Renslo, J.J.Irwin, A.G.Sastre, B.K.Shoichet, C.S.Craik. Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors To Be Published.