Chlorine in PDB 3pmc: Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis

The structure of Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis, PDB code: 3pmc was solved by G.R.Stranzl, E.Santelli, L.A.Bankston, C.La Clair, A.Bobkov, R.Schwarzenbacher, A.Godzik, M.Perego, M.Grynberg, R.C.Liddington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.64 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.110, 62.620, 124.760, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.8

The structure of Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis also contains other interesting chemical elements:

Iodine

(I)

31 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis (pdb code 3pmc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis, PDB code: 3pmc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:36.3 occ:1.00 CD A:LYS25 3.0 34.8 1.0 NZ A:LYS25 3.1 33.2 1.0 CE A:LYS25 3.4 35.7 1.0 CD A:LYS24 3.8 32.6 0.5 CE A:LYS24 4.0 34.8 0.5 CG A:LYS24 4.0 27.7 0.5 CG A:LYS24 4.1 28.3 0.5 CD A:LYS24 4.2 31.4 0.5 O A:LYS24 4.4 26.4 1.0 CG A:LYS25 4.4 32.8 1.0 NZ A:LYS24 4.4 36.5 0.5 C A:LYS24 4.5 23.7 1.0 CA A:LYS25 4.5 26.6 1.0 N A:LYS25 4.5 24.8 1.0 CB A:LYS24 4.6 24.2 0.5 CB A:LYS24 4.6 24.1 0.5 O A:HOH303 4.7 78.4 1.0 CB A:LYS25 4.9 29.2 1.0 O A:HOH162 5.0 35.7 1.0 CE A:LYS24 5.0 34.3 0.5

Chlorine binding site 2 out of 3 in the Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:38.8 occ:1.00 O A:HOH305 2.9 37.5 1.0 O A:HOH159 3.3 40.6 1.0 O A:HOH241 3.3 27.4 1.0 O A:HOH289 3.4 43.3 1.0 CA A:LYS69 3.8 13.6 1.0 N A:LYS69 4.1 12.6 1.0 CB A:LYS69 4.2 14.3 1.0 O A:LYS68 4.2 14.1 1.0 CB A:ARG72 4.3 16.4 1.0 C A:LYS68 4.4 12.9 1.0 O A:HOH335 4.6 66.9 1.0 O A:HOH206 4.6 45.5 1.0 CG A:ARG72 4.6 24.5 1.0 CG A:LYS69 4.8 15.1 1.0 C A:LYS69 4.9 12.5 1.0 O A:LYS69 5.0 14.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Sporulation Inhibitor PXO2-61 From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:33.1 occ:1.00 O B:HOH195 3.3 27.0 1.0 OE1 B:GLN118 3.6 23.7 1.0 CD B:LYS114 4.1 28.7 1.0 NE2 B:GLN118 4.2 24.3 1.0 CG B:LYS115 4.2 19.5 1.0 CD B:GLN118 4.3 23.5 1.0 CE B:LYS115 4.4 24.4 1.0 CG B:LYS114 4.5 23.6 1.0 O B:HOH293 4.6 42.8 1.0 CD B:LYS115 5.0 23.3 1.0

G.R.Stranzl, E.Santelli, L.A.Bankston, C.La Clair, A.Bobkov, R.Schwarzenbacher, A.Godzik, M.Perego, M.Grynberg, R.C.Liddington. Structural Insights Into Inhibition of Bacillus Anthracis Sporulation By A Novel Class of Non-Heme Globin Sensor Domains. J.Biol.Chem. V. 286 8448 2011.
ISSN: ISSN 0021-9258
PubMed: 21216948
DOI: 10.1074/JBC.M110.207126