Bromine in PDB 4ohu: Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92:
1.3.1.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92, PDB code: 4ohu was solved by H.J.Li, P.Pan, C.T.Lai, N.Liu, W.Yu, M.Garcia-Diaz, C.Simmerling, P.J.Tonge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.63 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.845, 90.486, 161.825, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 18.8

The binding sites of Bromine atom in the Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92 (pdb code 4ohu). 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 Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92, PDB code: 4ohu:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92


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 Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:13.2 occ:0.76 BR1 A:2TK301 0.0 13.2 0.8 C16 A:2TK301 1.9 12.9 1.0 C15 A:2TK301 2.8 12.0 1.0 C17 A:2TK301 2.9 12.5 1.0 O14 A:2TK301 3.0 12.3 1.0 CB A:ALA198 3.5 12.2 1.0 O A:GLY96 3.5 11.4 1.0 O5D A:NAD300 3.6 11.2 1.0 C2D A:NAD300 3.6 9.8 1.0 C A:GLY96 3.7 10.9 1.0 C3D A:NAD300 3.7 13.7 1.0 CA A:GLY96 3.7 10.7 1.0 O2D A:NAD300 3.8 9.6 1.0 C5B A:NAD300 3.9 17.1 1.0 N A:GLY96 3.9 10.3 1.0 O3 A:NAD300 4.1 13.4 1.0 C20 A:2TK301 4.1 13.5 1.0 C18 A:2TK301 4.2 13.6 1.0 C03 A:2TK301 4.4 11.3 1.0 C5D A:NAD300 4.4 10.3 1.0 N A:PHE97 4.5 10.9 1.0 PN A:NAD300 4.5 11.3 1.0 C4D A:NAD300 4.6 9.7 1.0 CD1 A:ILE202 4.6 16.2 1.0 O A:HOH440 4.6 17.2 1.0 C19 A:2TK301 4.7 13.2 1.0 O3D A:NAD300 4.7 12.1 1.0 O5B A:NAD300 4.7 15.8 1.0 C A:ILE95 4.8 11.0 1.0 O2N A:NAD300 4.8 13.8 1.0 CE A:MET161 4.8 12.2 1.0 O2A A:NAD300 4.9 18.5 1.0 PA A:NAD300 4.9 12.6 1.0 CA A:ALA198 4.9 12.5 1.0 O13 A:2TK301 4.9 12.0 1.0 O4B A:NAD300 4.9 11.8 1.0 C4B A:NAD300 5.0 12.1 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92


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 Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:17.0 occ:0.72 BR1 B:2TK301 0.0 17.0 0.7 C16 B:2TK301 1.9 17.9 1.0 C15 B:2TK301 2.8 18.2 1.0 O14 B:2TK301 2.9 15.0 1.0 C17 B:2TK301 2.9 24.2 1.0 O3 B:NAD300 3.5 11.7 1.0 O5D B:NAD300 3.5 13.8 1.0 C5B B:NAD300 3.6 11.8 1.0 O B:GLY96 3.7 13.7 1.0 C2D B:NAD300 3.9 13.1 1.0 C B:GLY96 4.0 12.0 1.0 CB B:ALA198 4.0 21.5 1.0 C3D B:NAD300 4.0 13.2 1.0 O2A B:NAD300 4.0 13.3 1.0 CA B:GLY96 4.1 11.6 1.0 C20 B:2TK301 4.2 21.7 1.0 O2D B:NAD300 4.2 13.0 1.0 C18 B:2TK301 4.2 26.4 1.0 PA B:NAD300 4.2 13.7 1.0 PN B:NAD300 4.2 13.9 1.0 O5B B:NAD300 4.2 14.0 1.0 C03 B:2TK301 4.3 14.8 1.0 O B:HOH425 4.3 19.1 1.0 N B:GLY96 4.4 11.5 1.0 O B:HOH483 4.4 29.6 1.0 C5D B:NAD300 4.4 12.3 1.0 O2N B:NAD300 4.6 14.7 1.0 C19 B:2TK301 4.7 24.6 1.0 C4D B:NAD300 4.8 12.2 1.0 N B:PHE97 4.8 13.4 1.0 C4B B:NAD300 4.9 12.0 1.0 C02 B:2TK301 4.9 17.3 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92


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 Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:15.2 occ:0.64 BR1 C:2TK301 0.0 15.2 0.6 C16 C:2TK301 1.9 16.4 1.0 C15 C:2TK301 2.9 18.6 1.0 C17 C:2TK301 2.9 18.3 1.0 O14 C:2TK301 3.0 16.2 1.0 CB C:ALA198 3.5 15.5 1.0 O5D C:NAD300 3.5 12.4 1.0 O C:GLY96 3.5 13.4 1.0 C2D C:NAD300 3.6 10.2 1.0 C5B C:NAD300 3.7 14.3 1.0 C C:GLY96 3.7 12.6 1.0 CA C:GLY96 3.7 11.3 1.0 C3D C:NAD300 3.7 13.2 1.0 O2D C:NAD300 3.9 12.1 1.0 N C:GLY96 4.0 11.2 1.0 O3 C:NAD300 4.0 11.8 1.0 C18 C:2TK301 4.2 21.0 1.0 C20 C:2TK301 4.2 18.7 1.0 C5D C:NAD300 4.4 12.4 1.0 C03 C:2TK301 4.4 14.8 1.0 PN C:NAD300 4.4 13.3 1.0 O C:HOH434 4.4 19.6 1.0 O5B C:NAD300 4.5 14.9 1.0 N C:PHE97 4.6 12.0 1.0 C4D C:NAD300 4.7 11.1 1.0 C19 C:2TK301 4.7 18.9 1.0 O3D C:NAD300 4.7 14.0 1.0 O2N C:NAD300 4.8 15.1 1.0 PA C:NAD300 4.8 14.9 1.0 O2A C:NAD300 4.8 17.6 1.0 O4B C:NAD300 4.8 13.1 1.0 C4B C:NAD300 4.8 11.6 1.0 C C:ILE95 4.8 11.4 1.0 CE C:MET161 4.9 15.1 1.0 CD1 C:ILE202 4.9 26.9 1.0 CA C:ALA198 4.9 18.0 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92


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 Mycobacterium Tuberculosis Inha in Complex with Inhibitor PT92 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br301 b:18.9 occ:0.58 BR1 D:2TK301 0.0 18.9 0.6 C16 D:2TK301 1.9 23.1 1.0 C15 D:2TK301 2.9 22.7 1.0 C17 D:2TK301 2.9 22.1 1.0 O14 D:2TK301 3.0 19.3 1.0 O5D D:NAD300 3.4 16.2 1.0 CB D:ALA198 3.5 26.7 1.0 O D:GLY96 3.5 19.9 1.0 CA D:GLY96 3.7 15.7 1.0 C2D D:NAD300 3.7 15.3 1.0 C D:GLY96 3.7 17.3 1.0 C5B D:NAD300 3.7 21.6 1.0 C3D D:NAD300 3.8 18.9 1.0 N D:GLY96 3.9 17.1 1.0 O2D D:NAD300 3.9 15.4 1.0 O3 D:NAD300 4.1 16.9 1.0 C20 D:2TK301 4.2 22.1 1.0 C18 D:2TK301 4.2 22.8 1.0 C5D D:NAD300 4.3 16.4 1.0 O D:HOH431 4.4 26.9 1.0 PN D:NAD300 4.4 19.0 1.0 C03 D:2TK301 4.4 19.9 1.0 N D:PHE97 4.5 16.1 1.0 O5B D:NAD300 4.5 22.2 1.0 C4D D:NAD300 4.6 15.5 1.0 C19 D:2TK301 4.7 23.4 1.0 O3D D:NAD300 4.7 17.4 1.0 O2A D:NAD300 4.8 24.4 1.0 PA D:NAD300 4.8 21.2 1.0 C D:ILE95 4.8 17.4 1.0 O4B D:NAD300 4.8 19.6 1.0 C4B D:NAD300 4.8 17.4 1.0 O1N D:NAD300 4.9 20.7 1.0 CA D:ALA198 4.9 24.5 1.0 CE D:MET161 4.9 21.4 1.0 CD1 D:ILE202 4.9 34.8 1.0

H.J.Li, C.T.Lai, P.Pan, W.Yu, N.Liu, G.R.Bommineni, M.Garcia-Diaz, C.Simmerling, P.J.Tonge. A Structural and Energetic Model For the Slow-Onset Inhibition of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha. Acs Chem.Biol. V. 9 986 2014.
ISSN: ISSN 1554-8929
PubMed: 24527857
DOI: 10.1021/CB400896G