Bromine in PDB 4v1f: Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline

All present enzymatic activity of Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline:
3.6.3.14;

The structure of Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline, PDB code: 4v1f was solved by L.Preiss, O.Yildiz, T.Meier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.524 / 1.70
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	75.048, 75.048, 166.550, 90.00, 90.00, 120.00
R / Rfree (%)	15.63 / 16.19

The binding sites of Bromine atom in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline (pdb code 4v1f). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline, PDB code: 4v1f:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline


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 A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1087 b:31.2 occ:0.36 BR A:BQ11087 0.0 31.2 0.4 C35 A:BQ11087 1.9 21.4 0.4 C36 A:BQ11087 2.9 16.1 0.4 C33 A:BQ11087 2.9 18.9 0.4 CB A:ALA66 3.7 19.3 1.0 CA A:ALA66 3.8 18.4 1.0 C34 A:BQ11087 4.2 20.0 0.4 C22 A:BQ11087 4.2 19.4 0.4 O A:ALA66 4.7 18.7 1.0 C32 B:BQ11087 4.7 27.0 0.7 C24 A:BQ11087 4.7 21.0 0.4 N A:ALA66 4.7 17.2 1.0 C A:ALA66 4.8 16.7 1.0 CG1 A:ILE70 4.9 16.8 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline


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 A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1087 b:34.0 occ:0.65 BR B:BQ11087 0.0 34.0 0.7 C35 B:BQ11087 1.9 26.2 0.7 C36 B:BQ11087 2.9 26.3 0.7 C33 B:BQ11087 2.9 22.0 0.7 CA B:ALA66 3.8 17.7 1.0 CB B:ALA66 3.8 20.8 1.0 CD2 B:PHE69 4.1 29.1 1.0 C34 B:BQ11087 4.2 25.4 0.7 C22 B:BQ11087 4.2 22.6 0.7 O B:ALA66 4.7 18.9 1.0 CB B:PHE69 4.7 19.8 1.0 C24 B:BQ11087 4.7 24.0 0.7 CG B:PHE69 4.7 25.4 1.0 N B:ALA66 4.7 17.0 1.0 C B:ALA66 4.8 18.5 1.0 CE2 B:PHE69 4.8 34.0 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline


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 A Mycobacterial Atp Synthase Rotor Ring in Complex with Bedaquiline within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1087 b:35.0 occ:0.33 BR C:BQ11087 0.0 35.0 0.3 C35 C:BQ11087 1.9 24.5 0.3 C36 C:BQ11087 2.9 19.8 0.3 C33 C:BQ11087 2.9 22.8 0.3 CB C:ALA66 3.8 19.0 1.0 CA C:ALA66 3.8 17.8 1.0 C34 C:BQ11087 4.2 19.5 0.3 C22 C:BQ11087 4.2 23.6 0.3 O C:ALA66 4.7 21.3 1.0 C24 C:BQ11087 4.7 22.4 0.3 N C:ALA66 4.8 17.2 1.0 C C:ALA66 4.8 21.2 1.0 CG1 C:ILE70 5.0 18.6 1.0

L.Preiss, J.D.Langer, O.Yildiz, L.Eckhardt-Strelau, J.E.G.Guillemont, A.Koul, T.Meier. Structure of the Mycobacterial Atp Synthase Fo Rotor Ring in Complex with the Anti-Tb Drug Bedaquiline Sci.Adv. V. 1 106 2015.
ISSN: ISSN 2375-2548
DOI: 10.1126/SCIADV.1500106