Bromine in PDB 7qjl: Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7qjl was solved by M.Snee, C.Levy, M.Katariya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.06 / 1.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.522, 66.17, 130.01, 90, 90, 90
R / Rfree (%)	15 / 17.1

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Bromine atom in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor (pdb code 7qjl). 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 CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7qjl:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:23.2 occ:0.94 HE22 A:GLN324 2.6 27.8 1.0 NE2 A:GLN324 3.5 23.2 1.0 HE21 A:GLN324 4.0 27.8 1.0 HH22 A:ARG258 4.0 86.7 1.0 HD21 A:LEU255 4.1 52.9 1.0 OE1 A:GLN324 4.1 21.1 1.0 CD A:GLN324 4.3 20.0 1.0 HH21 A:ARG258 4.4 86.7 1.0 NH2 A:ARG258 4.6 72.2 1.0 HD22 A:LEU255 4.8 52.9 1.0 CD2 A:LEU255 4.9 44.1 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:23.7 occ:0.53 HZ1 A:LYS102 2.5 54.2 1.0 HH21 A:ARG98 2.5 42.0 1.0 HG2 A:MET141 2.9 25.8 1.0 HB2 A:LEU201 2.9 26.2 1.0 O A:HOH571 3.1 31.5 1.0 HA A:LEU201 3.2 26.5 1.0 NZ A:LYS102 3.3 45.2 1.0 HZ2 A:LYS102 3.3 54.2 1.0 N A:LEU201 3.3 24.9 1.0 NH2 A:ARG98 3.3 35.0 1.0 H A:LEU201 3.4 29.9 1.0 HE3 A:MET141 3.4 27.3 1.0 HA A:ASP200 3.4 32.8 1.0 HB3 A:MET141 3.5 25.0 1.0 CA A:LEU201 3.6 22.1 1.0 HH22 A:ARG98 3.7 42.0 1.0 CB A:LEU201 3.7 21.8 1.0 C A:ASP200 3.7 25.1 1.0 HA A:MET141 3.8 23.0 1.0 HZ3 A:LYS102 3.8 54.2 1.0 CG A:MET141 3.8 21.5 1.0 HD13 A:LEU201 3.8 27.8 1.0 HE A:ARG98 3.9 39.2 1.0 CB A:MET141 4.0 20.8 1.0 HE3 A:LYS102 4.0 46.7 1.0 CA A:ASP200 4.1 27.3 1.0 CE A:MET141 4.2 22.7 1.0 CE A:LYS102 4.2 38.9 1.0 O A:ASP199 4.2 32.2 1.0 HB3 A:LEU201 4.3 26.2 1.0 O A:ASP200 4.3 24.7 1.0 CA A:MET141 4.3 19.2 1.0 CZ A:ARG98 4.4 32.7 1.0 HE2 A:MET141 4.4 27.3 1.0 O A:MET141 4.4 19.9 1.0 HG3 A:MET141 4.5 25.8 1.0 NE A:ARG98 4.5 32.6 1.0 CD1 A:LEU201 4.5 23.2 1.0 HD12 A:LEU201 4.5 27.8 1.0 HE2 A:LYS102 4.5 46.7 1.0 O A:HOH808 4.5 46.3 1.0 O A:HOH707 4.6 35.4 1.0 SD A:MET141 4.6 23.2 1.0 CG A:LEU201 4.7 19.5 1.0 HB2 A:ASP200 4.7 34.8 1.0 HG23 A:VAL204 4.8 42.4 1.0 C A:MET141 4.9 21.5 1.0 HB2 A:MET141 4.9 25.0 1.0 HD22 A:LEU201 4.9 26.3 1.0 HE1 A:MET141 5.0 27.3 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:26.7 occ:0.54 H A:ASP79 2.5 23.1 1.0 O A:HOH987 3.0 45.1 1.0 O A:HOH969 3.1 43.8 1.0 HA A:MET78 3.2 22.3 1.0 HB3 A:MET78 3.3 23.1 1.0 HB3 A:ALA82 3.3 29.4 1.0 N A:ASP79 3.3 19.2 1.0 HG2 A:MET78 3.4 24.8 1.0 O A:HOH536 3.5 40.6 1.0 O A:HOH810 3.6 31.2 1.0 O A:ASP79 3.7 20.6 1.0 HB2 A:ASP79 3.7 24.8 1.0 CA A:MET78 3.8 18.6 1.0 CB A:MET78 3.9 19.2 1.0 HB2 A:ALA62 3.9 24.4 1.0 C A:MET78 4.1 18.5 1.0 CG A:MET78 4.1 20.6 1.0 CB A:ALA82 4.2 24.5 1.0 CA A:ASP79 4.3 19.3 1.0 HB2 A:ALA82 4.4 29.4 1.0 HB1 A:ALA62 4.4 24.4 1.0 C A:ASP79 4.4 20.0 1.0 CB A:ASP79 4.4 20.6 1.0 HB1 A:ALA82 4.5 29.4 1.0 HE3 A:MET78 4.5 29.5 1.0 CB A:ALA62 4.6 20.3 1.0 HG3 A:MET78 4.7 24.8 1.0 O A:HOH596 4.7 31.9 1.0 HE2 A:MET78 4.8 29.5 1.0 HB2 A:MET78 4.8 23.1 1.0 H A:HIS83 4.8 24.8 1.0 H A:ALA82 4.9 27.1 1.0 O A:ASP77 4.9 18.4 1.0 O A:HOH954 4.9 45.3 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor


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 CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br406 b:38.5 occ:0.58 HE A:ARG96 2.6 51.9 1.0 HH21 A:ARG96 3.0 43.9 1.0 HB2 A:LYS100 3.2 25.5 1.0 HD3 A:LYS100 3.3 41.6 1.0 NE A:ARG96 3.5 43.2 1.0 HE22 A:GLN344 3.5 22.6 1.0 HB3 A:ARG96 3.7 29.7 1.0 NH2 A:ARG96 3.8 36.6 1.0 HE21 A:GLN344 3.8 22.6 1.0 HG2 A:LYS100 3.8 32.5 1.0 NE2 A:GLN344 3.9 18.8 1.0 CB A:LYS100 4.0 21.2 1.0 HE2 A:LYS100 4.0 49.1 1.0 CD A:LYS100 4.1 34.7 1.0 CZ A:ARG96 4.1 42.3 1.0 CG A:LYS100 4.1 27.1 1.0 HB3 A:LYS100 4.2 25.5 1.0 HD3 A:ARG96 4.4 57.7 1.0 O A:HOH813 4.4 20.7 1.0 CD A:ARG96 4.5 48.1 1.0 HH22 A:ARG96 4.5 43.9 1.0 O A:ARG96 4.5 20.9 1.0 CE A:LYS100 4.6 41.0 1.0 CB A:ARG96 4.6 24.7 1.0 HD2 A:LYS100 4.9 41.6 1.0 CD A:GLN344 4.9 16.8 1.0

M.Snee, M.Katariya. Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor To Be Published.