Iron in PDB 3th1: Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida

The structure of Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida, PDB code: 3th1 was solved by J.K.Rustiguel, M.C.Nonato, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.18 / 3.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.570, 97.570, 423.600, 90.00, 90.00, 120.00
R / Rfree (%)	22.7 / 27.9

The structure of Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida (pdb code 3th1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida, PDB code: 3th1:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida


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 Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:35.3 occ:1.00 OH A:TYR164 2.0 29.2 1.0 OH A:TYR130 2.0 25.3 1.0 NE2 A:HIS190 2.2 35.8 1.0 NE2 A:HIS188 2.4 28.9 1.0 CZ A:TYR130 2.8 50.2 1.0 CD2 A:HIS190 2.9 32.6 1.0 CE1 A:HIS188 3.1 29.1 1.0 CZ A:TYR164 3.2 32.6 1.0 CE1 A:HIS190 3.3 35.8 1.0 CE2 A:TYR130 3.3 51.9 1.0 CD2 A:HIS188 3.4 27.1 1.0 O2 A:DTD301 3.5 74.2 0.9 CE2 A:TYR164 3.7 34.2 1.0 CE1 A:TYR130 3.8 48.1 1.0 CG A:HIS190 4.2 31.3 1.0 ND1 A:HIS190 4.3 33.0 1.0 ND1 A:HIS188 4.3 27.7 1.0 O3 A:DTD301 4.4 75.6 0.9 CD2 A:TYR77 4.4 30.7 1.0 CE1 A:TYR164 4.4 32.7 1.0 CG A:HIS188 4.5 26.9 1.0 CD2 A:TYR130 4.5 28.5 1.0 C2 A:DTD301 4.6 74.3 0.9 CD1 A:TYR130 4.9 48.1 1.0 OE1 A:GLN204 5.0 30.5 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida


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 Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe300 b:61.6 occ:1.00 OH B:TYR130 1.8 69.2 1.0 OH B:TYR164 2.1 51.7 1.0 NE2 B:HIS188 2.1 62.2 1.0 CE1 B:HIS190 2.5 74.5 1.0 CZ B:TYR130 2.6 69.5 1.0 CE1 B:HIS188 2.8 59.9 1.0 NE2 B:HIS190 3.0 73.8 1.0 CE2 B:TYR130 3.0 69.5 1.0 CZ B:TYR164 3.2 49.9 1.0 CD2 B:HIS188 3.3 63.7 1.0 ND1 B:HIS190 3.5 75.8 1.0 CE1 B:TYR130 3.6 69.7 1.0 CE2 B:TYR164 3.6 49.6 1.0 ND1 B:HIS188 4.0 59.7 1.0 CD2 B:HIS190 4.1 74.6 1.0 CD2 B:TYR130 4.3 69.3 1.0 CD2 B:TYR77 4.3 88.8 1.0 CG B:HIS188 4.3 61.8 1.0 CE1 B:TYR164 4.3 48.6 1.0 O3 B:DTD301 4.3 75.3 1.0 CG B:HIS190 4.4 75.4 1.0 CD1 B:TYR130 4.7 70.0 1.0 O2 B:DTD301 4.9 73.7 1.0 CE2 B:TYR77 4.9 88.0 1.0 NH1 B:ARG185 5.0 45.1 1.0 OE1 B:GLN204 5.0 77.0 1.0 CD2 B:TYR164 5.0 48.0 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe300 b:91.3 occ:1.00 OH C:TYR164 1.9 74.2 1.0 OH C:TYR130 2.0 75.1 1.0 NE2 C:HIS190 2.2 92.7 1.0 NE2 C:HIS188 2.3 77.7 1.0 CZ C:TYR130 3.0 79.9 1.0 CE1 C:HIS190 3.1 94.1 1.0 CE1 C:HIS188 3.1 75.9 1.0 CD2 C:HIS190 3.2 91.6 1.0 CZ C:TYR164 3.3 73.0 1.0 CD2 C:HIS188 3.3 76.2 1.0 CE2 C:TYR130 3.4 80.0 1.0 CE2 C:TYR164 3.9 72.2 1.0 CE1 C:TYR130 4.1 81.0 1.0 ND1 C:HIS190 4.2 94.0 1.0 O C:HOH264 4.2 28.3 1.0 ND1 C:HIS188 4.3 74.0 1.0 CG C:HIS190 4.3 91.9 1.0 CE1 C:TYR164 4.3 71.9 1.0 OE1 C:GLN204 4.3 90.6 1.0 CG C:HIS188 4.4 74.3 1.0 NH1 C:ARG185 4.5 67.6 1.0 CD2 C:TYR130 4.7 81.0 1.0 CD2 C:TYR77 4.8 90.7 1.0

J.K.Rustiguel, L.R.S.Barbosa, A.P.U.Araujo, M.C.Nonato. Crystal Structure of Chlorocatechol 1,2-Dioxygenase From Pseudomonas Putida To Be Published.