Chlorine in PDB 3ijw: Crystal Structure of BA2930 in Complex with Coa

The structure of Crystal Structure of BA2930 in Complex with Coa, PDB code: 3ijw was solved by M.M.Klimecka, M.Chruszcz, T.Skarina, O.Onopryienko, M.Cymborowski, A.Savchenko, A.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)	34.60 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.854, 109.957, 133.565, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.1

The structure of Crystal Structure of BA2930 in Complex with Coa also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of BA2930 in Complex with Coa (pdb code 3ijw). 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 BA2930 in Complex with Coa, PDB code: 3ijw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of BA2930 in Complex with Coa


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 BA2930 in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl267 b:31.6 occ:1.00 O A:HOH295 2.9 23.3 1.0 O A:HOH308 3.0 19.9 1.0 N A:THR31 3.1 14.2 1.0 CA A:MSE30 3.6 15.3 1.0 CE2 A:TYR168 3.8 22.8 1.0 CD2 A:TYR168 3.9 19.6 1.0 C A:MSE30 3.9 14.5 1.0 O A:ASP166 4.0 17.7 1.0 CB A:THR31 4.0 15.1 1.0 CG A:MSE30 4.1 19.3 1.0 CA A:THR31 4.1 14.1 1.0 OG1 A:THR31 4.2 15.4 1.0 O A:THR31 4.2 13.0 1.0 CB A:MSE30 4.3 17.1 1.0 CA A:GLY167 4.4 16.5 1.0 O A:LEU165 4.4 17.9 1.0 O A:GLY29 4.5 17.2 1.0 C A:THR31 4.6 13.6 1.0 C A:ASP166 4.7 17.7 1.0 O A:HOH298 4.7 37.9 1.0 N A:MSE30 4.7 15.3 1.0 N A:GLY167 4.9 16.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of BA2930 in Complex with Coa


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 BA2930 in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl268 b:21.1 occ:1.00 O A:HOH420 3.0 33.7 1.0 NH1 A:ARG262 3.3 27.3 1.0 NH2 A:ARG262 3.3 29.0 1.0 CZ A:ARG262 3.8 27.6 1.0 CG2 A:THR258 4.4 19.2 1.0 O A:HOH438 4.9 34.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of BA2930 in Complex with Coa


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 BA2930 in Complex with Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl269 b:43.9 occ:1.00 N A:LYS244 3.0 24.6 1.0 O A:HOH345 3.5 35.2 1.0 CA A:ALA243 3.6 23.8 1.0 C A:ALA243 3.7 24.1 1.0 CB A:LYS244 3.8 27.4 1.0 CA A:GLY173 3.9 22.0 1.0 CA A:LYS244 3.9 25.5 1.0 CG A:LYS244 4.0 32.0 1.0 O A:ASN242 4.1 27.1 1.0 CB A:ALA243 4.1 22.2 1.0 CB A:SER40 4.2 24.7 1.0 O A:LYS244 4.3 22.4 1.0 O A:GLY173 4.5 24.2 1.0 C A:LYS244 4.6 23.0 1.0 C A:GLY173 4.6 22.9 1.0 OG A:SER40 4.7 21.4 1.0 N A:ALA243 4.7 23.9 1.0 CD A:LYS244 4.7 37.2 1.0 O A:SER40 4.7 25.1 1.0 C A:ASN242 4.8 26.3 1.0 N A:GLY173 4.9 20.7 1.0 O A:ALA243 4.9 24.1 1.0

M.M.Klimecka, M.Chruszcz, J.Font, T.Skarina, I.Shumilin, O.Onopryienko, P.J.Porebski, M.Cymborowski, M.D.Zimmerman, J.Hasseman, I.J.Glomski, L.Lebioda, A.Savchenko, A.Edwards, W.Minor. Structural Analysis of A Putative Aminoglycoside N-Acetyltransferase From Bacillus Anthracis. J.Mol.Biol. V. 410 411 2011.
ISSN: ISSN 0022-2836
PubMed: 21601576
DOI: 10.1016/J.JMB.2011.04.076