Iron in PDB 3n20: X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant

The structure of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant, PDB code: 3n20 was solved by M.S.Mccormick, M.H.Sazinsky, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.889, 182.889, 68.578, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 21.8

The binding sites of Iron atom in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant (pdb code 3n20). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant, PDB code: 3n20:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe505 b:33.6 occ:1.00 O A:HOH507 2.2 30.8 1.0 OE1 A:GLU104 2.2 33.1 1.0 OE1 A:GLU134 2.2 29.7 1.0 ND1 A:HIS137 2.2 27.1 1.0 O19 A:P6G501 2.3 49.6 1.0 O A:HOH509 2.3 29.9 1.0 CE1 A:HIS137 3.1 28.4 1.0 CD A:GLU134 3.1 30.1 1.0 FE A:FE506 3.1 30.3 1.0 CD A:GLU104 3.2 30.3 1.0 CG A:HIS137 3.3 27.2 1.0 C18 A:P6G501 3.3 52.0 1.0 OE2 A:GLU134 3.3 34.0 1.0 OE2 A:GLU104 3.5 29.6 1.0 CB A:HIS137 3.7 26.2 1.0 OE1 A:GLU231 3.9 38.1 1.0 O16 A:P6G501 4.3 57.5 1.0 NE2 A:HIS137 4.3 30.7 1.0 CD2 A:HIS137 4.4 28.2 1.0 C17 A:P6G501 4.4 54.1 1.0 CG A:GLU104 4.5 28.8 1.0 CG A:GLU134 4.5 28.5 1.0 OE2 A:GLU231 4.6 37.3 1.0 NE2 A:HIS234 4.6 30.7 1.0 CD A:GLU231 4.7 39.0 1.0 CA A:GLU134 4.7 27.3 1.0 CE1 A:HIS234 4.8 29.9 1.0 CB A:GLU104 4.8 29.4 1.0 CG2 A:ILE227 4.9 36.9 1.0 OE2 A:GLU197 4.9 37.1 1.0 CB A:GLU134 5.0 26.8 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase T201V Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe506 b:30.3 occ:1.00 OE2 A:GLU197 2.1 37.1 1.0 O A:HOH507 2.1 30.8 1.0 O19 A:P6G501 2.2 49.6 1.0 OE2 A:GLU134 2.2 34.0 1.0 NE2 A:HIS234 2.2 30.7 1.0 OE2 A:GLU231 2.3 37.3 1.0 CD A:GLU197 3.1 35.0 1.0 C18 A:P6G501 3.1 52.0 1.0 FE A:FE505 3.1 33.6 1.0 CD A:GLU231 3.1 39.0 1.0 CE1 A:HIS234 3.2 29.9 1.0 CD A:GLU134 3.2 30.1 1.0 CD2 A:HIS234 3.2 29.9 1.0 OE1 A:GLU231 3.3 38.1 1.0 OE1 A:GLU134 3.5 29.7 1.0 CG A:GLU197 3.7 32.9 1.0 O A:HOH566 3.8 27.5 1.0 OE1 A:GLU197 4.0 38.6 1.0 C17 A:P6G501 4.1 54.1 1.0 O A:HOH509 4.2 29.9 1.0 ND1 A:HIS234 4.3 30.0 1.0 CG A:HIS234 4.3 29.9 1.0 CG A:GLU231 4.5 36.8 1.0 CG A:GLU134 4.5 28.5 1.0 CB A:GLU197 4.6 32.3 1.0 ND1 A:HIS137 4.7 27.1 1.0 O16 A:P6G501 4.8 57.5 1.0 OE1 A:GLU104 4.8 33.1 1.0 CE1 A:HIS137 4.8 28.4 1.0

W.J.Song, M.S.Mccormick, R.K.Behan, M.H.Sazinsky, W.Jiang, J.Lin, C.Krebs, S.J.Lippard. Active Site Threonine Facilitates Proton Transfer During Dioxygen Activation at the Diiron Center of Toluene/O-Xylene Monooxygenase Hydroxylase. J.Am.Chem.Soc. V. 132 13582 2010.
ISSN: ISSN 0002-7863
PubMed: 20839885
DOI: 10.1021/JA1063795