Iron in PDB 3q14: Toluene 4 Monooxygenase Hd Complex with P-Cresol

The structure of Toluene 4 Monooxygenase Hd Complex with P-Cresol, PDB code: 3q14 was solved by J.F.Acheson, L.J.Bailey, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.70 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	98.363, 116.023, 180.711, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.7

The binding sites of Iron atom in the Toluene 4 Monooxygenase Hd Complex with P-Cresol (pdb code 3q14). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Toluene 4 Monooxygenase Hd Complex with P-Cresol, PDB code: 3q14:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Toluene 4 Monooxygenase Hd Complex with P-Cresol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Toluene 4 Monooxygenase Hd Complex with P-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:13.2 occ:1.00 OE2 A:GLU104 2.0 15.2 1.0 O A:HOH574 2.1 16.5 1.0 OE1 A:GLU134 2.1 13.9 1.0 ND1 A:HIS137 2.1 12.4 1.0 O A:HOH576 2.1 15.1 1.0 OH A:PCR6029 2.9 43.5 1.0 CE1 A:HIS137 3.0 11.2 1.0 CD A:GLU104 3.0 15.6 1.0 CD A:GLU134 3.1 13.0 1.0 CG A:HIS137 3.2 11.4 1.0 FE A:FE502 3.3 15.7 1.0 CZ A:PCR6029 3.3 32.0 1.0 OE1 A:GLU104 3.3 16.2 1.0 OE2 A:GLU134 3.4 12.8 0.9 CB A:HIS137 3.6 11.4 1.0 CE2 A:PCR6029 3.8 26.6 1.0 CE1 A:PCR6029 3.9 24.7 1.0 O A:HOH597 4.1 22.6 1.0 NE2 A:HIS137 4.2 13.6 1.0 CD2 A:HIS137 4.3 14.9 1.0 CG A:GLU104 4.4 19.2 1.0 CG2 A:ILE227 4.5 11.5 1.0 CG A:GLU134 4.5 13.0 1.0 OE2 A:GLU231 4.5 24.3 1.0 CE1 A:HIS234 4.6 14.3 1.0 CA A:GLU134 4.7 10.8 1.0 NE2 A:HIS234 4.7 13.1 1.0 CB A:GLU104 4.7 15.7 1.0 CD2 A:PCR6029 4.7 17.0 1.0 CD1 A:PCR6029 4.9 21.6 1.0 CB A:GLU134 4.9 11.9 1.0 CD A:GLU231 5.0 23.5 1.0

Iron binding site 2 out of 2 in the Toluene 4 Monooxygenase Hd Complex with P-Cresol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Toluene 4 Monooxygenase Hd Complex with P-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:15.7 occ:1.00 O A:HOH574 2.0 16.5 1.0 OE2 A:GLU197 2.1 23.9 1.0 OE2 A:GLU231 2.1 24.3 1.0 OE2 A:GLU134 2.1 12.8 0.9 NE2 A:HIS234 2.2 13.1 1.0 OH A:PCR6029 2.2 43.5 1.0 CD A:GLU197 3.0 25.0 1.0 CE1 A:HIS234 3.0 14.3 1.0 CD A:GLU134 3.1 13.0 1.0 CD A:GLU231 3.1 23.5 1.0 FE A:FE501 3.3 13.2 1.0 CD2 A:HIS234 3.3 15.8 1.0 OE1 A:GLU134 3.4 13.9 1.0 CZ A:PCR6029 3.5 32.0 1.0 O A:HOH592 3.5 19.4 1.0 OE1 A:GLU231 3.6 16.8 0.6 OE1 A:GLU197 3.8 30.8 1.0 CG A:GLU197 3.8 21.2 1.0 CE1 A:PCR6029 4.0 24.7 1.0 ND1 A:HIS234 4.2 14.3 1.0 CG A:GLU231 4.3 17.1 1.0 CG A:HIS234 4.4 13.4 1.0 O A:HOH576 4.4 15.1 1.0 CG A:GLU134 4.4 13.0 1.0 CA A:GLU231 4.5 11.7 1.0 CB A:GLU231 4.5 13.2 1.0 O A:HOH597 4.6 22.6 1.0 CE2 A:PCR6029 4.6 26.6 1.0 CB A:GLU197 4.7 12.3 1.0 ND1 A:HIS137 4.7 12.4 1.0 CE1 A:HIS137 4.8 11.2 1.0 OE2 A:GLU104 4.9 15.2 1.0

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips, B.G.Fox. Crystallographic Analysis of Active Site Contributions to Regiospecificity in the Diiron Enzyme Toluene 4-Monooxygenase. Biochemistry V. 51 1101 2012.
ISSN: ISSN 0006-2960
PubMed: 22264099
DOI: 10.1021/BI2018333