Iron in PDB 3o6j: Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Hydroxyquinol

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Hydroxyquinol, PDB code: 3o6j 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)	20.00 / 2.90
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.180, 90.180, 305.920, 90.00, 90.00, 120.00
R / Rfree (%)	21.5 / 29.3

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

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Hydroxyquinol (pdb code 3o6j). 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 Hydroxyquinol, PDB code: 3o6j:
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 Hydroxyquinol


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 Hydroxyquinol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:37.4 occ:1.00 O1 A:HQN258 1.7 66.6 1.0 OH A:TYR134 1.9 27.6 1.0 NE2 A:HIS196 2.0 33.7 1.0 O2 A:HQN258 2.0 58.3 1.0 NE2 A:HIS194 2.1 35.9 1.0 C3 A:HQN258 2.5 63.5 1.0 C2 A:HQN258 2.7 62.6 1.0 CE1 A:HIS196 2.8 32.5 1.0 CZ A:TYR134 2.9 33.1 1.0 CE1 A:HIS194 2.9 35.0 1.0 CD2 A:HIS194 3.1 35.4 1.0 CD2 A:HIS196 3.2 32.3 1.0 CE1 A:TYR134 3.4 33.7 1.0 C4 A:HQN258 3.9 65.4 1.0 CE2 A:TYR134 3.9 33.7 1.0 O A:HOH260 3.9 39.5 1.0 ND1 A:HIS196 4.0 33.8 1.0 NH1 A:ARG191 4.0 38.3 1.0 C1 A:HQN258 4.1 64.4 1.0 ND1 A:HIS194 4.1 36.3 1.0 O A:HOH280 4.2 43.5 1.0 CG A:HIS196 4.2 30.6 1.0 CG A:HIS194 4.2 35.2 1.0 CD1 A:PHE78 4.4 45.1 1.0 CD1 A:TYR134 4.7 36.7 1.0 C5 A:HQN258 4.9 64.1 1.0 CE1 A:PHE78 5.0 47.1 1.0

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


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 Hydroxyquinol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:67.7 occ:1.00 OH B:TYR134 1.7 75.7 1.0 NE2 B:HIS196 1.8 64.2 1.0 NE2 B:HIS194 2.3 68.3 1.0 CE1 B:HIS196 2.3 64.6 1.0 CZ B:TYR134 2.4 76.3 1.0 CD2 B:HIS196 3.0 62.5 1.0 CE1 B:TYR134 3.1 76.2 1.0 CE1 B:HIS194 3.2 68.9 1.0 CE2 B:TYR134 3.2 79.1 1.0 CD2 B:HIS194 3.3 69.0 1.0 CD2 B:PHE78 3.5 98.6 1.0 ND1 B:HIS196 3.6 65.5 1.0 CG B:HIS196 3.9 64.2 1.0 CE2 B:PHE78 3.9 100.0 1.0 NH1 B:ARG191 4.0 65.0 1.0 CD1 B:TYR134 4.2 78.5 1.0 ND1 B:HIS194 4.3 68.2 1.0 CD2 B:TYR134 4.3 80.3 1.0 O B:HOH261 4.4 42.4 1.0 CG B:HIS194 4.4 68.3 1.0 CG B:PHE78 4.6 96.8 1.0 CG B:TYR134 4.8 80.2 1.0 CB B:PHE78 4.9 94.6 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