Iron in PDB 2rdb: X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase I100W Mutant

The structure of X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase I100W Mutant, PDB code: 2rdb was solved by L.J.Murray, R.Garcia-Serres, M.S.Mccormick, R.Davydov, S.Naik, B.M.Hoffman, B.H.Huynh, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.84 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.420, 182.420, 67.962, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 28.4

The binding sites of Iron atom in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase I100W Mutant (pdb code 2rdb). 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 I100W Mutant, PDB code: 2rdb:
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 I100W 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 I100W Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe499 b:39.3 occ:1.00 O2 A:GOL4975 2.0 43.9 1.0 O A:HOH5057 2.0 38.0 1.0 OE2 A:GLU134 2.1 33.5 1.0 OE1 A:GLU104 2.1 41.2 1.0 ND1 A:HIS137 2.1 28.5 1.0 O A:HOH5001 2.2 37.5 1.0 CD A:GLU134 3.0 44.7 1.0 FE A:FE500 3.0 45.2 1.0 CG A:HIS137 3.0 35.1 1.0 CD A:GLU104 3.1 45.3 1.0 CE1 A:HIS137 3.1 32.4 1.0 CB A:HIS137 3.3 29.8 1.0 OE1 A:GLU134 3.3 39.0 1.0 C2 A:GOL4975 3.4 57.5 1.0 OE2 A:GLU104 3.6 41.2 1.0 C1 A:GOL4975 4.1 55.5 1.0 CD2 A:HIS137 4.2 26.5 1.0 NE2 A:HIS137 4.2 42.9 1.0 OE1 A:GLU231 4.3 59.1 1.0 O3 A:GOL4975 4.4 65.2 1.0 CG A:GLU134 4.4 32.9 1.0 CG A:GLU104 4.4 35.9 1.0 C3 A:GOL4975 4.5 58.5 1.0 NE2 A:HIS234 4.6 38.6 1.0 CA A:GLU134 4.6 37.5 1.0 CE1 A:HIS234 4.6 37.5 1.0 CB A:GLU104 4.6 41.2 1.0 CG2 A:ILE227 4.7 44.0 1.0 CB A:GLU134 4.7 38.9 1.0 OE2 A:GLU231 4.8 52.4 1.0 CA A:HIS137 4.8 33.4 1.0 OE1 A:GLU197 4.9 39.9 1.0 CD A:GLU231 4.9 52.3 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of Toluene/O-Xylene Monooxygenase Hydroxylase I100W 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 I100W Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:45.2 occ:1.00 OE1 A:GLU134 2.0 39.0 1.0 O A:HOH5057 2.0 38.0 1.0 OE1 A:GLU197 2.0 39.9 1.0 OE2 A:GLU231 2.1 52.4 1.0 O2 A:GOL4975 2.2 43.9 1.0 NE2 A:HIS234 2.2 38.6 1.0 CD A:GLU231 2.9 52.3 1.0 CD A:GLU134 3.0 44.7 1.0 C2 A:GOL4975 3.0 57.5 1.0 FE A:FE499 3.0 39.3 1.0 CE1 A:HIS234 3.0 37.5 1.0 OE1 A:GLU231 3.1 59.1 1.0 CD A:GLU197 3.2 46.4 1.0 OE2 A:GLU134 3.3 33.5 1.0 CD2 A:HIS234 3.3 26.4 1.0 O A:HOH5002 3.7 40.9 1.0 O A:HOH5001 3.9 37.5 1.0 C3 A:GOL4975 3.9 58.5 1.0 CG A:GLU197 4.1 43.8 1.0 O3 A:GOL4975 4.1 65.2 1.0 OE2 A:GLU197 4.2 51.6 1.0 ND1 A:HIS234 4.2 39.0 1.0 C1 A:GOL4975 4.2 55.5 1.0 CG A:GLU134 4.3 32.9 1.0 CG A:HIS234 4.3 37.8 1.0 CG A:GLU231 4.3 47.3 1.0 ND1 A:HIS137 4.4 28.5 1.0 OE1 A:GLU104 4.5 41.2 1.0 CE1 A:HIS137 4.7 32.4 1.0 CB A:GLU197 4.8 45.8 1.0

L.J.Murray, R.Garcia-Serres, M.S.Mccormick, R.Davydov, S.G.Naik, S.H.Kim, B.M.Hoffman, B.H.Huynh, S.J.Lippard. Dioxygen Activation at Non-Heme Diiron Centers: Oxidation of A Proximal Residue in the I100W Variant of Toluene/O-Xylene Monooxygenase Hydroxylase. Biochemistry V. 46 14795 2007.
ISSN: ISSN 0006-2960
PubMed: 18044971
DOI: 10.1021/BI7017128