Iron 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:

Chlorine

(Cl)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron 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 Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe300 b:50.1 occ:1.00 O8 A:35C258 1.6 68.7 1.0 OH A:TYR134 2.0 50.4 1.0 NE2 A:HIS196 2.1 46.7 1.0 NE2 A:HIS194 2.2 42.4 1.0 O7 A:35C258 2.3 68.9 1.0 C2 A:35C258 2.5 69.3 1.0 C1 A:35C258 2.8 67.9 1.0 CZ A:TYR134 2.9 49.8 1.0 CE1 A:HIS196 3.0 45.4 1.0 CD2 A:HIS194 3.1 42.8 1.0 CD2 A:HIS196 3.2 45.7 1.0 CE1 A:HIS194 3.2 43.1 1.0 CE2 A:TYR134 3.5 49.1 1.0 C3 A:35C258 3.8 70.8 1.0 CE1 A:TYR134 3.9 48.8 1.0 NH1 A:ARG191 4.0 48.0 1.0 O A:HOH267 4.2 50.8 1.0 C6 A:35C258 4.2 67.3 1.0 ND1 A:HIS196 4.2 45.9 1.0 CG A:HIS196 4.3 44.6 1.0 ND1 A:HIS194 4.3 43.8 1.0 CG A:HIS194 4.3 42.2 1.0 CD1 A:PHE78 4.3 53.4 1.0 CL9 A:35C258 4.7 77.6 1.0 CD2 A:TYR134 4.8 48.6 1.0 CE1 A:PHE78 4.9 55.6 1.0 C4 A:35C258 4.9 68.2 1.0

Iron 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 Iron with other atoms in the Fe 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 B:Fe301 b:0.8 occ:1.00 NE2 B:HIS196 2.2 0.0 1.0 NE2 B:HIS194 2.2 0.6 1.0 CE1 B:HIS196 3.0 0.5 1.0 CE1 B:HIS194 3.0 0.3 1.0 CD2 B:HIS196 3.3 0.9 1.0 CD2 B:HIS194 3.3 0.9 1.0 NH1 B:ARG191 4.1 96.1 1.0 ND1 B:HIS196 4.1 0.7 1.0 ND1 B:HIS194 4.2 0.5 1.0 CG B:HIS196 4.3 0.8 1.0 CG B:HIS194 4.4 0.0 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