Chlorine in PDB 4d0s: Mtb Inha Complex with Pyradizinone Compound 14

All present enzymatic activity of Mtb Inha Complex with Pyradizinone Compound 14:
1.3.1.9;

The structure of Mtb Inha Complex with Pyradizinone Compound 14, PDB code: 4d0s was solved by J.A.Read, J.Breed, P.Madhavapeddi, S.Lange, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.71 / 1.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.916, 111.421, 67.663, 90.00, 98.46, 90.00
R / Rfree (%)	16.97 / 19.14

The structure of Mtb Inha Complex with Pyradizinone Compound 14 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Mtb Inha Complex with Pyradizinone Compound 14 (pdb code 4d0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mtb Inha Complex with Pyradizinone Compound 14, PDB code: 4d0s:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Mtb Inha Complex with Pyradizinone Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mtb Inha Complex with Pyradizinone Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1271 b:27.8 occ:1.00 CL A:9G41271 0.0 27.8 1.0 C17 A:9G41271 1.8 24.3 1.0 C16 A:9G41271 2.7 24.7 1.0 C18 A:9G41271 2.7 24.6 1.0 O A:ASP150 3.3 16.6 1.0 CH2 A:TRP222 3.5 22.9 1.0 CE A:MET155 3.6 26.9 1.0 CD1 A:PHE149 3.6 18.6 1.0 CZ3 A:TRP222 3.8 22.4 1.0 C15 A:9G41271 4.0 23.3 1.0 C19 A:9G41271 4.0 26.8 1.0 O A:HOH2160 4.0 16.5 1.0 N A:ASP150 4.0 14.5 1.0 CB A:PHE149 4.2 14.5 1.0 C A:ASP150 4.2 16.0 1.0 CG A:PHE149 4.2 14.7 1.0 CD2 B:LEU268 4.3 27.8 1.0 SD A:MET155 4.3 32.7 1.0 CE1 A:PHE149 4.4 19.3 1.0 CA A:ASP150 4.4 14.5 1.0 O A:HOH2161 4.5 21.7 1.0 O A:HOH2164 4.5 34.8 1.0 CB A:ASP150 4.5 15.5 1.0 C14 A:9G41271 4.5 26.4 1.0 CZ2 A:TRP222 4.6 21.5 1.0 C A:PHE149 4.6 18.4 1.0 CA A:PHE149 4.9 13.2 1.0

Chlorine binding site 2 out of 4 in the Mtb Inha Complex with Pyradizinone Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mtb Inha Complex with Pyradizinone Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1271 b:22.8 occ:1.00 CL B:9G41271 0.0 22.8 1.0 C17 B:9G41271 1.7 21.0 1.0 C16 B:9G41271 2.7 20.8 1.0 C18 B:9G41271 2.7 22.5 1.0 O B:ASP150 3.3 15.7 1.0 CH2 B:TRP222 3.4 27.6 1.0 CD1 B:PHE149 3.6 17.8 1.0 CE B:MET155 3.7 33.0 1.0 CZ3 B:TRP222 3.7 27.4 1.0 O B:HOH2168 4.0 16.1 1.0 C15 B:9G41271 4.0 21.9 1.0 C19 B:9G41271 4.0 20.2 1.0 N B:ASP150 4.0 14.7 1.0 CB B:PHE149 4.1 15.3 1.0 CG B:PHE149 4.2 15.6 1.0 C B:ASP150 4.2 15.8 1.0 CD2 A:LEU268 4.3 26.9 1.0 SD B:MET155 4.4 38.2 1.0 CA B:ASP150 4.5 13.3 1.0 CB B:ASP150 4.5 14.3 1.0 CE1 B:PHE149 4.5 17.8 1.0 C14 B:9G41271 4.5 21.1 1.0 O B:HOH2169 4.5 25.2 1.0 CZ2 B:TRP222 4.6 28.0 1.0 C B:PHE149 4.6 18.9 1.0 CA B:PHE149 4.9 13.9 1.0

Chlorine binding site 3 out of 4 in the Mtb Inha Complex with Pyradizinone Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mtb Inha Complex with Pyradizinone Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1271 b:23.3 occ:1.00 CL C:9G41271 0.0 23.3 1.0 C17 C:9G41271 1.7 20.6 1.0 C18 C:9G41271 2.7 18.1 1.0 C16 C:9G41271 2.7 17.5 1.0 O C:ASP150 3.4 15.1 1.0 CH2 C:TRP222 3.5 25.1 1.0 CD1 C:PHE149 3.7 16.2 1.0 CE C:MET155 3.8 29.1 1.0 CZ3 C:TRP222 3.8 24.4 1.0 C15 C:9G41271 4.0 17.2 1.0 C19 C:9G41271 4.0 16.7 1.0 N C:ASP150 4.0 15.5 1.0 O C:HOH2126 4.0 18.1 1.0 CB C:PHE149 4.2 13.8 1.0 CD2 D:LEU268 4.2 23.7 1.0 C C:ASP150 4.2 14.8 1.0 CG C:PHE149 4.3 13.5 1.0 O C:HOH2127 4.4 19.5 1.0 CB C:ASP150 4.4 17.7 1.0 CA C:ASP150 4.4 15.1 1.0 C14 C:9G41271 4.5 15.4 1.0 SD C:MET155 4.5 33.9 1.0 CE1 C:PHE149 4.6 16.8 1.0 C C:PHE149 4.6 18.2 1.0 CZ2 C:TRP222 4.7 23.1 1.0 O C:HOH2181 4.8 19.9 1.0 CA C:PHE149 4.9 12.4 1.0

Chlorine binding site 4 out of 4 in the Mtb Inha Complex with Pyradizinone Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mtb Inha Complex with Pyradizinone Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1271 b:25.0 occ:1.00 CL D:9G41271 0.0 25.0 1.0 C17 D:9G41271 1.8 24.4 1.0 C16 D:9G41271 2.7 20.8 1.0 C18 D:9G41271 2.7 23.0 1.0 O D:ASP150 3.3 15.1 1.0 CH2 D:TRP222 3.5 23.5 1.0 CD1 D:PHE149 3.6 17.4 1.0 CE D:MET155 3.6 25.2 1.0 CZ3 D:TRP222 3.7 22.9 1.0 C15 D:9G41271 4.0 22.8 1.0 C19 D:9G41271 4.0 22.1 1.0 N D:ASP150 4.0 15.0 1.0 O D:HOH2125 4.1 17.9 1.0 CB D:PHE149 4.1 16.6 1.0 CG D:PHE149 4.2 14.7 1.0 C D:ASP150 4.2 13.8 1.0 CD2 C:LEU268 4.3 24.7 1.0 SD D:MET155 4.3 30.9 1.0 CE1 D:PHE149 4.4 17.8 1.0 CA D:ASP150 4.5 13.3 1.0 O D:HOH2126 4.5 19.1 1.0 C14 D:9G41271 4.5 24.6 1.0 CB D:ASP150 4.5 16.0 1.0 CZ2 D:TRP222 4.6 21.4 1.0 C D:PHE149 4.6 18.7 1.0 CA D:PHE149 4.9 15.4 1.0 O D:HOH2188 5.0 27.3 1.0

S.Lange, J.A.Read, J.Breed, P.Madhavapeddi, S.Lange. N/A N/A.