Iron in PDB 3o6r: Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol, PDB code: 3o6r 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)	10.00 / 2.60
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	89.650, 89.650, 312.310, 90.00, 90.00, 120.00
R / Rfree (%)	22.5 / 31.6

The binding sites of Iron atom in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol (pdb code 3o6r). 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 Pyrogallol, PDB code: 3o6r:
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 Pyrogallol


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 Pyrogallol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:53.1 occ:1.00 O2 A:PYG258 1.9 54.6 1.0 OH A:TYR134 1.9 45.9 1.0 O1 A:PYG258 2.0 64.7 1.0 NE2 A:HIS194 2.0 46.5 1.0 NE2 A:HIS196 2.0 49.3 1.0 C2 A:PYG258 2.6 56.5 1.0 C1 A:PYG258 2.7 58.5 1.0 CD2 A:HIS194 2.9 44.8 1.0 CZ A:TYR134 2.9 50.9 1.0 CE1 A:HIS196 2.9 51.6 1.0 CD2 A:HIS196 3.1 50.5 1.0 CE1 A:HIS194 3.1 50.0 1.0 CE1 A:TYR134 3.6 52.7 1.0 CE2 A:TYR134 3.9 52.6 1.0 C6 A:PYG258 4.1 53.7 1.0 ND1 A:HIS196 4.1 52.1 1.0 C3 A:PYG258 4.1 56.4 1.0 CG A:HIS194 4.1 47.8 1.0 ND1 A:HIS194 4.1 46.8 1.0 CG A:HIS196 4.2 50.2 1.0 O A:HOH259 4.4 45.3 1.0 NH1 A:ARG191 4.4 49.5 1.0 O3 A:PYG258 4.7 60.2 1.0 OE1 A:GLN210 4.8 51.5 1.0 CD1 A:TYR134 4.9 53.2 1.0 CD1 A:PHE78 4.9 50.3 1.0

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


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 Pyrogallol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:67.4 occ:1.00 OH B:TYR134 1.6 62.6 1.0 O3 B:PYG258 1.9 83.1 1.0 O2 B:PYG258 2.1 78.8 1.0 NE2 B:HIS194 2.2 65.9 1.0 NE2 B:HIS196 2.2 70.8 1.0 CZ B:TYR134 2.7 67.2 1.0 C3 B:PYG258 2.8 81.0 1.0 C2 B:PYG258 2.9 80.3 1.0 CD2 B:HIS196 3.1 71.1 1.0 CD2 B:HIS194 3.1 64.3 1.0 CE1 B:HIS194 3.1 66.1 1.0 CE2 B:TYR134 3.3 69.8 1.0 CE1 B:HIS196 3.3 70.9 1.0 CE1 B:TYR134 3.8 68.4 1.0 C4 B:PYG258 4.2 81.7 1.0 ND1 B:HIS194 4.2 63.0 1.0 CG B:HIS194 4.2 63.6 1.0 NH1 B:ARG191 4.2 65.3 1.0 CG B:HIS196 4.3 70.0 1.0 ND1 B:HIS196 4.4 69.8 1.0 C1 B:PYG258 4.4 79.5 1.0 CD2 B:PHE78 4.6 92.6 1.0 CD2 B:TYR134 4.7 70.4 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