Chlorine in PDB 3o5u: Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate, PDB code: 3o5u was solved by M.Ferraroni, F.Briganti, M.Kolomitseva, L.Golovleva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.35
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	87.310, 87.310, 185.921, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 21.6

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate 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 Protocatechuate (pdb code 3o5u). 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 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate, PDB code: 3o5u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate


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 Protocatechuate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl261 b:66.6 occ:1.00 O A:HOH391 3.6 52.7 1.0 OG1 A:THR113 3.6 49.9 1.0 N A:HIS256 3.8 47.9 1.0 ND1 A:HIS256 3.9 56.0 1.0 CB A:HIS256 4.1 50.0 1.0 CG2 A:THR113 4.3 48.6 1.0 CG A:HIS256 4.4 53.2 1.0 O A:HOH282 4.5 58.0 1.0 CA A:HIS256 4.5 50.2 1.0 CA A:GLN255 4.6 45.4 1.0 CB A:THR113 4.6 49.3 1.0 C A:GLN255 4.7 46.3 1.0 CE3 A:TRP69 4.8 48.5 1.0 CZ3 A:TRP69 4.8 47.5 1.0 CG A:GLN255 4.9 48.2 1.0

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


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 Protocatechuate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl262 b:61.9 occ:1.00 N A:GLU81 3.7 33.6 1.0 CB A:GLU81 4.1 35.0 1.0 CE A:LYS80 4.2 46.5 1.0 CA A:LYS80 4.3 33.0 1.0 CD A:LYS80 4.3 45.2 1.0 NZ A:LYS80 4.5 49.5 1.0 CA A:GLU81 4.5 34.7 1.0 C A:LYS80 4.5 33.1 1.0 CG A:GLU81 4.5 40.0 1.0 O A:PHE79 4.6 30.0 1.0 CG A:LYS80 4.8 39.7 1.0

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


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 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl263 b:65.7 occ:1.00 N A:GLY203 3.3 38.4 1.0 CA A:ASP202 4.0 38.8 1.0 O A:ASN257 4.1 54.4 1.0 C A:ASP202 4.2 38.5 1.0 CA A:GLY203 4.2 39.1 1.0 CB A:ASP202 4.4 38.5 1.0 OD2 A:ASP202 4.6 44.2 1.0 CG A:ASP202 4.7 42.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate


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 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Protocatechuate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl260 b:66.8 occ:1.00 ND2 B:ASN257 3.4 61.7 1.0 N B:GLY203 3.4 51.2 1.0 CA B:GLY203 4.2 50.4 1.0 CA B:ASP202 4.2 51.0 1.0 O B:HOH388 4.3 63.7 1.0 C B:ASP202 4.3 51.2 1.0 OD1 B:ASP202 4.6 56.8 1.0 CB B:ASP202 4.6 51.3 1.0 CG B:ASN257 4.7 61.6 1.0 CG B:ASP202 4.8 53.0 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