Chlorine in PDB 3o32: Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol, PDB code: 3o32 was solved by M.Ferraroni, F.Briganti, M.Kolomytseva, L.Golovleva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.85
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.530, 90.530, 309.830, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 28.9

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol (pdb code 3o32). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol, PDB code: 3o32:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol


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 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl258 b:77.6 occ:1.00 CL9 A:35C258 0.0 77.6 1.0 C3 A:35C258 1.8 70.8 1.0 C4 A:35C258 2.7 68.2 1.0 C2 A:35C258 2.8 69.3 1.0 CD2 A:TYR169 2.9 58.5 1.0 CE2 A:TYR169 2.9 58.5 1.0 O8 A:35C258 3.1 68.7 1.0 CG A:TYR169 3.8 59.4 1.0 CZ A:TYR169 3.8 58.2 1.0 CG1 A:ILE171 3.9 65.0 1.0 CE1 A:PHE78 4.0 55.6 1.0 C5 A:35C258 4.0 67.1 1.0 CD A:ARG191 4.1 51.1 1.0 C1 A:35C258 4.1 67.9 1.0 CG A:ARG191 4.1 55.7 1.0 CD1 A:TYR169 4.5 58.5 1.0 CB A:TYR169 4.5 60.2 1.0 CE1 A:TYR169 4.5 58.0 1.0 OH A:TYR169 4.6 56.3 1.0 CE2 A:TYR134 4.6 49.1 1.0 C6 A:35C258 4.6 67.3 1.0 CD1 A:ILE171 4.6 62.5 1.0 CD1 A:LEU49 4.6 52.9 1.0 FE A:FE300 4.7 50.1 1.0 CB A:ARG191 4.7 58.0 1.0 CZ A:PHE78 4.8 52.7 1.0 CD1 A:PHE78 4.8 53.4 1.0 N A:ILE171 5.0 65.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol


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 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl258 b:68.5 occ:1.00 CL10 A:35C258 0.0 68.5 1.0 C5 A:35C258 1.8 67.1 1.0 C6 A:35C258 2.7 67.3 1.0 C4 A:35C258 2.8 68.2 1.0 N A:ALA53 3.3 52.9 1.0 CB A:ASP52 3.6 52.7 1.0 CA A:ALA53 3.6 53.4 1.0 SG A:CYS224 3.7 61.1 1.0 C A:ASP52 3.7 53.0 1.0 O A:LEU49 3.8 54.4 1.0 CD A:PRO77 3.9 48.8 1.0 CB A:ALA53 4.0 53.3 1.0 C1 A:35C258 4.0 67.9 1.0 C3 A:35C258 4.0 70.8 1.0 CD1 A:LEU49 4.1 52.9 1.0 CA A:ASP52 4.2 53.0 1.0 O A:ASP52 4.3 52.7 1.0 CB A:CYS224 4.4 60.2 1.0 CD1 A:ILE74 4.4 44.8 1.0 C2 A:35C258 4.6 69.3 1.0 CA A:GLY76 4.6 47.8 1.0 CG A:PRO77 4.6 49.2 1.0 C A:LEU49 4.7 54.1 1.0 CA A:LEU49 4.8 54.3 1.0 CG A:ASP52 4.8 53.7 1.0 OD2 A:ASP52 4.9 55.9 1.0

M.Ferraroni, M.Kolomytseva, A.Scozzafava, L.Golovleva, F.Briganti. X-Ray Structures of 4-Chlorocatechol 1,2-Dioxygenase Adducts with Substituted Catechols: New Perspectives in the Molecular Basis of Intradiol Ring Cleaving Dioxygenases Specificity. J. Struct. Biol. V. 181 274 2013.
ISSN: ESSN 1095-8657
PubMed: 23261399
DOI: 10.1016/J.JSB.2012.11.007