Iron in PDB 3dhi: Crystal Structure of Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein

The structure of Crystal Structure of Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein, PDB code: 3dhi was solved by L.J.Bailey, J.G.Mccoy, G.N.Phillips Jr., B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.85 / 1.68
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	97.661, 115.295, 180.823, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.2

The binding sites of Iron atom in the Crystal Structure of Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein (pdb code 3dhi). 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 Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein, PDB code: 3dhi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:13.5 occ:1.00 OE1 A:GLU134 2.1 14.1 1.0 OE2 A:GLU104 2.1 16.2 1.0 O A:HOH501 2.2 16.8 1.0 O A:ACT602 2.2 27.8 1.0 OE1 A:GLU231 2.2 15.9 1.0 ND1 A:HIS137 2.3 13.1 1.0 CD A:GLU104 3.1 14.0 1.0 CE1 A:HIS137 3.1 13.2 1.0 CD A:GLU134 3.1 14.0 1.0 CD A:GLU231 3.2 18.6 1.0 CG A:HIS137 3.3 12.0 1.0 OE1 A:GLU104 3.4 14.8 1.0 C A:ACT602 3.4 29.9 1.0 FE A:FE601 3.4 17.8 1.0 OE2 A:GLU134 3.5 15.4 1.0 CB A:HIS137 3.7 12.5 1.0 OXT A:ACT602 4.0 30.4 1.0 OE2 A:GLU231 4.0 16.9 1.0 CG A:GLU231 4.1 16.4 1.0 NE2 A:HIS137 4.3 11.7 1.0 CD2 A:HIS137 4.4 13.2 1.0 CG A:GLU104 4.5 15.1 1.0 CG A:GLU134 4.5 10.8 1.0 CH3 A:ACT602 4.5 29.9 1.0 O A:HOH507 4.5 20.7 1.0 CE1 A:HIS234 4.6 13.4 1.0 CG2 A:ILE227 4.6 11.5 1.0 CA A:GLU134 4.6 12.0 1.0 NE2 A:HIS234 4.7 13.1 1.0 CB A:GLU104 4.8 14.8 1.0 CB A:GLU134 4.8 12.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein


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 Reduced Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:17.8 occ:1.00 OE2 A:GLU197 2.1 29.4 1.0 OE2 A:GLU134 2.1 15.4 1.0 OE2 A:GLU231 2.1 16.9 1.0 NE2 A:HIS234 2.1 13.1 1.0 OXT A:ACT602 2.2 30.4 1.0 OE1 A:GLU231 2.3 15.9 1.0 CD A:GLU231 2.5 18.6 1.0 O A:ACT602 2.8 27.8 1.0 C A:ACT602 3.0 29.9 1.0 CE1 A:HIS234 3.0 13.4 1.0 CD A:GLU134 3.0 14.0 1.0 CD A:GLU197 3.0 22.7 1.0 CD2 A:HIS234 3.2 13.7 1.0 O A:HOH506 3.2 26.9 1.0 OE1 A:GLU134 3.3 14.1 1.0 FE A:FE600 3.4 13.5 1.0 CG A:GLU197 3.7 22.2 1.0 OE1 A:GLU197 3.9 27.1 1.0 CG A:GLU231 4.0 16.4 1.0 ND1 A:HIS234 4.2 12.4 1.0 CG A:HIS234 4.3 13.8 1.0 CG A:GLU134 4.3 10.8 1.0 CH3 A:ACT602 4.4 29.9 1.0 CB A:GLU197 4.7 21.7 1.0 O A:HOH501 4.7 16.8 1.0 CA A:GLU231 4.7 12.9 1.0 CB A:GLU231 4.7 13.8 1.0 OE2 A:GLU111 4.9 17.9 1.0 ND1 A:HIS137 4.9 13.1 1.0

L.J.Bailey, J.G.Mccoy, G.N.Phillips Jr., B.G.Fox. Structural Consequences of Effector Protein Complex Formation in A Diiron Hydroxylase. Proc.Natl.Acad.Sci.Usa V. 105 19194 2008.
ISSN: ISSN 0027-8424
PubMed: 19033467
DOI: 10.1073/PNAS.0807948105