Chlorine in PDB 3icc: Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution

The structure of Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution, PDB code: 3icc was solved by J.Hou, M.Chruszcz, H.Zheng, M.Cymborowski, H.-B.Luo, T.Skarina, S.Gordon, A.Savchenko, A.M.Edwards, W.Anderson, W.Minor, Center For Structuralgenomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.87
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	98.734, 104.835, 103.684, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.7

The binding sites of Chlorine atom in the Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution (pdb code 3icc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution, PDB code: 3icc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution


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 A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl292 b:44.9 occ:1.00 N A:SER58 3.4 10.9 1.0 OG A:SER58 3.5 11.0 1.0 CA A:PHE57 3.8 10.4 1.0 C A:PHE57 4.1 11.0 1.0 CB A:PHE57 4.1 11.1 1.0 CB A:SER58 4.2 11.4 1.0 CG2 A:VAL46 4.2 12.0 1.0 CG1 A:VAL46 4.2 12.7 1.0 CA A:SER58 4.4 11.2 1.0 CB A:VAL46 4.6 15.3 1.0 O A:SER58 4.7 12.1 1.0 CG A:GLU43 4.8 21.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution


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 A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl293 b:54.8 occ:1.00 N A:GLY15 3.3 13.6 1.0 CA A:GLY15 3.6 12.2 1.0 NH1 A:ARG18 3.6 35.4 1.0 N A:ASP194 3.8 39.5 1.0 CB A:THR193 4.0 32.8 1.0 O A:HOH572 4.1 12.9 1.0 CA A:THR193 4.1 33.2 1.0 CB A:ARG14 4.3 18.0 1.0 OD2 A:ASP194 4.3 44.1 1.0 C A:ARG14 4.4 15.2 1.0 C A:THR193 4.5 35.9 1.0 CB A:ASP194 4.6 42.7 1.0 CG2 A:THR193 4.7 32.8 1.0 CZ A:ARG18 4.7 32.8 1.0 CA A:ARG14 4.7 17.1 1.0 CG A:ASP194 4.7 43.5 1.0 O A:HOH681 4.8 18.6 1.0 C A:GLY15 4.8 12.7 1.0 O A:HOH777 4.8 20.6 0.5 CA A:ASP194 4.9 42.2 1.0 CG A:ARG14 4.9 21.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution


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 A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl291 b:43.2 occ:1.00 NE2 B:GLN50 3.2 15.7 1.0 N B:ALA56 3.4 11.9 1.0 O B:ALA56 3.4 12.2 1.0 CA B:SER55 3.6 14.8 1.0 O B:HOH761 3.8 32.7 1.0 CG B:GLN50 4.0 13.7 1.0 C B:SER55 4.0 13.8 1.0 CB B:SER55 4.0 16.0 1.0 CD B:GLN50 4.0 16.2 1.0 O B:HOH607 4.2 22.5 1.0 O B:GLY54 4.3 14.6 1.0 OG B:SER55 4.3 18.1 1.0 C B:ALA56 4.3 11.7 1.0 CA B:ALA56 4.5 12.1 1.0 NH1 B:ARG83 4.7 26.0 1.0 N B:SER55 4.7 14.9 1.0 C B:GLY54 5.0 15.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Putative 3-Oxoacyl-(Acyl Carrier Protein) Reductase From Bacillus Anthracis at 1.87 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl294 b:62.0 occ:1.00 N B:GLY15 3.2 10.9 1.0 O B:HOH743 3.6 11.1 1.0 CA B:GLY15 3.7 11.4 1.0 O B:HOH645 3.9 25.1 1.0 C B:ARG14 4.3 12.8 1.0 CB B:ARG14 4.5 15.3 1.0 CA B:ARG14 4.6 13.9 1.0 C B:GLY15 4.7 10.8 1.0 O B:GLY15 4.8 10.9 1.0

J.Hou, K.Wojciechowska, H.Zheng, M.Chruszcz, D.R.Cooper, M.Cymborowski, T.Skarina, E.Gordon, H.Luo, A.Savchenko, W.Minor. Structure of A Short-Chain Dehydrogenase/Reductase From Bacillus Anthracis. Acta Crystallogr.,Sect.F V. 68 632 2012.
ISSN: ESSN 1744-3091
PubMed: 22684058
DOI: 10.1107/S1744309112017939