Iron in PDB 3dhh: Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein

The structure of Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein, PDB code: 3dhh 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)	91.29 / 1.94
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	100.418, 115.613, 182.403, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 20.2

The structure of Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein also contains other interesting chemical elements:

Bromine	(Br)	5 atoms
Chlorine	(Cl)	1 atom

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

Iron binding site 1 out of 2 in the Crystal Structure of Resting State 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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:17.1 occ:1.00 OE2 A:GLU104 2.0 16.3 1.0 OE1 A:GLU134 2.1 15.6 1.0 O A:HOH512 2.1 17.1 1.0 OH4 A:1PE505 2.2 32.3 1.0 O A:HOH515 2.3 18.2 1.0 ND1 A:HIS137 2.3 13.4 1.0 CD A:GLU104 3.0 16.3 1.0 CD A:GLU134 3.1 14.4 1.0 CE1 A:HIS137 3.1 13.6 1.0 FE A:FE502 3.3 18.2 1.0 OE2 A:GLU134 3.3 15.3 1.0 CG A:HIS137 3.3 12.8 1.0 OE1 A:GLU104 3.3 17.7 1.0 C24 A:1PE505 3.5 31.9 1.0 CB A:HIS137 3.7 13.4 1.0 O A:HOH519 4.2 24.4 1.0 NE2 A:HIS137 4.3 13.2 1.0 CG A:GLU104 4.4 17.4 1.0 CG A:GLU134 4.4 10.8 1.0 CD2 A:HIS137 4.4 13.1 1.0 OE2 A:GLU231 4.5 24.6 1.0 OH5 A:1PE505 4.5 37.9 1.0 C25 A:1PE505 4.5 35.2 1.0 C14 A:1PE505 4.5 33.0 1.0 CE1 A:HIS234 4.6 14.5 1.0 CG2 A:ILE227 4.6 12.9 1.0 CA A:GLU134 4.7 12.9 1.0 NE2 A:HIS234 4.7 14.5 1.0 CB A:GLU104 4.7 15.9 1.0 CB A:GLU134 4.8 11.7 1.0 CA A:GLU104 5.0 15.3 1.0 CD A:GLU231 5.0 25.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Resting State 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 Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:18.2 occ:1.00 O A:HOH512 1.9 17.1 1.0 OE2 A:GLU231 1.9 24.6 1.0 OE2 A:GLU197 2.1 24.8 1.0 NE2 A:HIS234 2.2 14.5 1.0 OE2 A:GLU134 2.2 15.3 1.0 C24 A:1PE505 2.9 31.9 1.0 CE1 A:HIS234 3.0 14.5 1.0 OH4 A:1PE505 3.0 32.3 1.0 CD A:GLU231 3.0 25.1 1.0 CD A:GLU197 3.1 22.1 1.0 CD A:GLU134 3.2 14.4 1.0 CD2 A:HIS234 3.3 16.7 1.0 FE A:FE501 3.3 17.1 1.0 OE1 A:GLU134 3.4 15.6 1.0 OE1 A:GLU231 3.5 25.0 1.0 O A:HOH517 3.5 20.7 1.0 CG A:GLU197 3.8 20.8 1.0 OE1 A:GLU197 3.9 25.7 1.0 ND1 A:HIS234 4.2 14.0 1.0 CG A:GLU231 4.3 21.0 1.0 C14 A:1PE505 4.3 33.0 1.0 CG A:HIS234 4.3 14.3 1.0 CB A:GLU231 4.5 17.2 1.0 O A:HOH515 4.5 18.2 1.0 CG A:GLU134 4.5 10.8 1.0 CA A:GLU231 4.5 17.0 1.0 O A:HOH519 4.6 24.4 1.0 CB A:GLU197 4.7 19.3 1.0 ND1 A:HIS137 4.8 13.4 1.0 CE1 A:HIS137 4.8 13.6 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