Bromine in PDB 4tww: Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor

All present enzymatic activity of Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor:
3.4.22.69;

The structure of Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor, PDB code: 4tww was solved by K.Akaji, K.Teruya, Y.Shimamoto, A.Sanjho, E.Yamashita, A.Nakagawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.07 / 2.42
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	54.890, 59.516, 68.401, 93.11, 102.82, 107.30
R / Rfree (%)	23.2 / 26.1

The binding sites of Bromine atom in the Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor (pdb code 4tww). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor, PDB code: 4tww:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:0.0 occ:1.00 BR A:3A7401 0.0 0.0 1.0 C4 A:3A7401 1.9 93.0 1.0 C3 A:3A7401 2.9 78.4 1.0 C5 A:3A7401 2.9 81.5 1.0 CB A:ALA46 4.0 46.7 1.0 C2 A:3A7401 4.2 67.6 1.0 O A:HOH508 4.2 36.4 1.0 C6 A:3A7401 4.2 69.9 1.0 N A:ALA46 4.3 46.3 1.0 CA A:ALA46 4.3 45.8 1.0 CE A:MET49 4.6 39.0 1.0 C1 A:3A7401 4.7 65.1 1.0

Bromine binding site 2 out of 2 in the Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Sars-3CL Protease Complex with A Bromobenzoyl (S,R)-N- Decalin Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:0.8 occ:1.00 BR B:3A7401 0.0 0.8 1.0 C4 B:3A7401 1.9 99.1 1.0 C3 B:3A7401 2.8 83.4 1.0 C5 B:3A7401 2.9 86.6 1.0 O B:HOH515 3.8 35.9 1.0 CB B:ALA46 3.9 55.2 1.0 C2 B:3A7401 4.1 77.3 1.0 N B:ALA46 4.2 51.4 1.0 C6 B:3A7401 4.2 75.6 1.0 CA B:ALA46 4.2 53.7 1.0 CE B:MET49 4.3 54.6 1.0 C1 B:3A7401 4.6 68.3 1.0 C B:THR45 4.9 51.0 1.0 OG1 B:THR25 5.0 43.6 1.0

Y.Shimamoto, Y.Hattori, K.Kobayashi, K.Teruya, A.Sanjoh, A.Nakagawa, E.Yamashita, K.Akaji. Fused-Ring Structure of Decahydroisoquinolin As A Novel Scaffold For Sars 3CL Protease Inhibitors Bioorg.Med.Chem. V. 23 876 2015.
ISSN: ESSN 1464-3391
PubMed: 25614110
DOI: 10.1016/J.BMC.2014.12.028