Bromine in PDB 6ts9: Crystal Structure of Ges-5 Carbapenemase

All present enzymatic activity of Crystal Structure of Ges-5 Carbapenemase:
3.5.2.6;

The structure of Crystal Structure of Ges-5 Carbapenemase, PDB code: 6ts9 was solved by L.Maso, D.Tondi, R.Klein, M.Montanari, C.Bellio, G.Celenza, R.Brenk, L.Cendron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.33 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.300, 80.360, 87.850, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.4

The binding sites of Bromine atom in the Crystal Structure of Ges-5 Carbapenemase (pdb code 6ts9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Ges-5 Carbapenemase, PDB code: 6ts9:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Ges-5 Carbapenemase


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 Ges-5 Carbapenemase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:30.0 occ:1.00 N A:ALA57 3.4 17.1 1.0 CA A:ARG55 3.6 16.9 1.0 N A:MET56 3.7 16.3 1.0 N A:GLN58 3.8 15.2 1.0 C A:ARG55 3.8 15.5 1.0 C A:ALA57 3.9 15.5 1.0 CA A:ALA57 4.0 14.8 1.0 CB A:ALA57 4.1 15.9 1.0 C A:MET56 4.5 18.0 1.0 N A:ARG55 4.6 17.7 1.0 O A:ALA57 4.6 18.0 1.0 O A:ARG55 4.6 18.7 1.0 CA A:GLN58 4.6 13.7 1.0 CB A:ARG55 4.7 16.9 1.0 CA A:MET56 4.7 18.3 1.0 CB A:GLN58 4.7 15.5 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Ges-5 Carbapenemase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Ges-5 Carbapenemase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:30.0 occ:1.00 O A:HOH419 2.6 40.3 1.0 O A:HOH409 2.8 43.5 1.0 N A:LYS88 3.2 15.9 1.0 NH2 A:ARG84 3.6 40.6 0.5 CA A:ARG87 3.7 18.6 1.0 CG A:LYS88 4.0 18.4 1.0 C A:ARG87 4.0 16.2 1.0 CB A:LYS88 4.0 16.8 1.0 O A:ASP86 4.0 19.2 0.5 O A:HOH650 4.1 39.9 1.0 CG A:ARG87 4.1 19.1 1.0 CA A:LYS88 4.2 16.2 1.0 O A:ASP86 4.3 18.3 0.5 NH1 A:ARG84 4.3 38.0 0.5 CZ A:ARG84 4.4 37.1 0.5 CB A:ARG87 4.5 18.4 1.0 NZ A:LYS88 4.5 27.4 1.0 CD A:LYS88 4.6 21.6 1.0 N A:ARG87 4.7 20.4 1.0 C A:ASP86 4.8 19.2 0.5 O A:HOH550 4.8 22.0 1.0 C A:ASP86 4.8 18.2 0.5 O A:LYS88 4.8 19.1 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Ges-5 Carbapenemase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Ges-5 Carbapenemase within 5.0Å range: probe atom residue distance (Å) B Occ B:Br303 b:30.0 occ:1.00 O B:HOH641 3.0 33.1 1.0 OG1 B:THR177 3.1 21.8 1.0 CG2 B:THR177 3.7 20.6 1.0 CG2 B:ILE179 3.8 18.5 1.0 CB B:THR177 3.8 19.9 1.0 CG2 B:VAL154 3.9 28.4 1.0 CA B:ALA57 4.3 22.2 1.0 CB B:ALA57 4.3 26.9 1.0 CG1 B:VAL154 4.5 27.7 1.0 O B:ALA57 4.6 30.3 1.0 CB B:VAL154 4.7 24.7 1.0 O B:MET56 4.8 22.9 1.0 CB B:ALA180 4.8 20.2 1.0 C B:ALA57 4.9 23.6 1.0 N B:ALA180 4.9 19.7 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Ges-5 Carbapenemase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Ges-5 Carbapenemase within 5.0Å range: probe atom residue distance (Å) B Occ B:Br304 b:30.0 occ:1.00 O B:HOH629 3.0 37.0 1.0 CE B:MET56 3.4 39.4 1.0 N B:MET56 3.5 21.9 1.0 N B:ARG55 3.6 23.4 1.0 CA B:HIS54 3.8 21.3 1.0 N B:HIS54 3.8 19.9 1.0 O B:GLY53 3.9 26.6 1.0 C B:GLY53 3.9 20.8 1.0 CG B:MET56 3.9 31.2 1.0 C B:HIS54 3.9 22.3 1.0 O B:HOH609 3.9 45.5 1.0 CB B:MET56 4.0 29.1 1.0 CA B:MET56 4.3 23.0 1.0 CA B:ARG55 4.3 23.3 1.0 SD B:MET56 4.4 38.9 1.0 C B:ARG55 4.4 20.0 1.0 CA B:GLY53 4.7 24.4 1.0 O B:HOH601 4.7 17.0 1.0 O B:HIS54 4.7 19.8 1.0

R.Klein, L.Cendron, M.Montanari, P.Bellio, G.Celenza, L.Maso, D.Tondi, R.Brenk. Targeting the Class A Carbapenemase Ges-5 Via Virtual Screening. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32075131
DOI: 10.3390/BIOM10020304