Iron 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:

Chlorine

(Cl)

4 atoms

The binding sites of Iron 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 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 Protocatechuate, PDB code: 3o5u:
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 Protocatechuate


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 Protocatechuate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:27.3 occ:1.00 OH A:TYR134 1.8 27.8 1.0 O4 A:DHB258 2.0 27.8 1.0 O3 A:DHB258 2.1 28.2 1.0 NE2 A:HIS194 2.2 30.2 1.0 NE2 A:HIS196 2.2 23.6 1.0 C4 A:DHB258 2.9 29.2 1.0 CZ A:TYR134 2.9 28.6 1.0 C3 A:DHB258 2.9 28.2 1.0 CE1 A:HIS194 3.1 27.0 1.0 CE1 A:HIS196 3.1 25.8 1.0 CD2 A:HIS196 3.1 23.3 1.0 CD2 A:HIS194 3.2 26.2 1.0 CE1 A:TYR134 3.6 31.1 1.0 CE2 A:TYR134 3.9 30.2 1.0 NH1 A:ARG191 3.9 35.9 1.0 O A:HOH369 4.0 31.1 1.0 O A:HOH267 4.1 26.2 1.0 C5 A:DHB258 4.2 33.6 1.0 ND1 A:HIS194 4.2 26.4 1.0 C2 A:DHB258 4.2 28.2 1.0 ND1 A:HIS196 4.3 28.4 1.0 CG A:HIS196 4.3 25.1 1.0 CG A:HIS194 4.3 27.5 1.0 CD1 A:PHE78 4.4 28.5 1.0 CD1 A:TYR134 4.9 28.8 1.0

Iron binding site 2 out of 2 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 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 Protocatechuate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:34.7 occ:1.00 OH B:TYR134 1.9 38.5 1.0 O4 B:DHB258 2.0 44.8 1.0 NE2 B:HIS196 2.1 34.6 1.0 O3 B:DHB258 2.2 48.6 1.0 NE2 B:HIS194 2.2 36.7 1.0 C4 B:DHB258 2.8 46.2 1.0 C3 B:DHB258 2.8 45.3 1.0 CZ B:TYR134 3.0 35.6 1.0 CE1 B:HIS196 3.1 36.3 1.0 CD2 B:HIS194 3.1 33.6 1.0 CD2 B:HIS196 3.1 35.3 1.0 CE1 B:HIS194 3.2 35.6 1.0 CE2 B:TYR134 3.6 35.0 1.0 O B:HOH286 3.8 29.4 1.0 O B:HOH307 4.0 35.5 1.0 CE1 B:TYR134 4.1 36.5 1.0 C5 B:DHB258 4.2 45.9 1.0 NH1 B:ARG191 4.2 33.5 1.0 C2 B:DHB258 4.2 44.3 1.0 ND1 B:HIS196 4.2 37.2 1.0 CG B:HIS196 4.3 36.7 1.0 CG B:HIS194 4.3 34.4 1.0 ND1 B:HIS194 4.3 34.4 1.0 CD2 B:PHE78 4.4 37.2 1.0 CD2 B:TYR134 4.9 36.9 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