Iron in PDB 2inc: Native Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure

The structure of Native Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure, PDB code: 2inc was solved by M.S.Mccormick, M.H.Sazinsky, K.L.Condon, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.85
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.555, 182.555, 68.111, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 23

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

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Native Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:34.8 occ:1.00 OE1 A:GLU104 2.1 35.6 1.0 O A:HOH504 2.1 32.7 1.0 OE1 A:GLU134 2.2 32.2 1.0 ND1 A:HIS137 2.2 31.4 1.0 O A:HOH506 2.3 34.9 1.0 O A:HOH505 2.4 36.7 1.0 FE A:FE502 3.1 36.5 1.0 CD A:GLU134 3.1 34.5 1.0 CD A:GLU104 3.1 37.3 1.0 CE1 A:HIS137 3.2 26.6 1.0 CG A:HIS137 3.3 26.8 1.0 OE2 A:GLU134 3.3 34.3 1.0 OE2 A:GLU104 3.5 40.8 1.0 CB A:HIS137 3.7 27.6 1.0 OE1 A:GLU231 3.9 47.3 1.0 NE2 A:HIS137 4.3 30.8 1.0 O19 A:P6G503 4.4 57.6 1.0 CD2 A:HIS137 4.4 31.1 1.0 OE2 A:GLU231 4.5 44.3 1.0 CG A:GLU104 4.5 32.6 1.0 CG A:GLU134 4.5 29.0 1.0 NE2 A:HIS234 4.6 33.7 1.0 C18 A:P6G503 4.6 56.3 1.0 CD A:GLU231 4.6 44.6 1.0 OE2 A:GLU197 4.7 38.4 1.0 CE1 A:HIS234 4.7 35.0 1.0 CA A:GLU134 4.7 29.8 1.0 CG2 A:ILE227 4.7 39.9 1.0 CB A:GLU104 4.8 30.3 1.0 CB A:GLU134 4.9 29.1 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Native Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:36.5 occ:1.00 OE2 A:GLU197 1.8 38.4 1.0 O A:HOH504 1.8 32.7 1.0 OE2 A:GLU134 2.1 34.3 1.0 NE2 A:HIS234 2.2 33.7 1.0 OE2 A:GLU231 2.2 44.3 1.0 O A:HOH505 2.3 36.7 1.0 CD A:GLU197 2.9 37.3 1.0 CE1 A:HIS234 3.0 35.0 1.0 CD A:GLU134 3.1 34.5 1.0 CD A:GLU231 3.1 44.6 1.0 FE A:FE501 3.1 34.8 1.0 CD2 A:HIS234 3.2 32.0 1.0 OE1 A:GLU134 3.3 32.2 1.0 OE1 A:GLU231 3.4 47.3 1.0 O A:HOH507 3.6 37.0 1.0 OE1 A:GLU197 3.7 41.8 1.0 CG A:GLU197 3.8 35.1 1.0 ND1 A:HIS234 4.2 34.1 1.0 O A:HOH506 4.3 34.9 1.0 CG A:HIS234 4.3 35.4 1.0 CG A:GLU134 4.4 29.0 1.0 O19 A:P6G503 4.5 57.6 1.0 CG A:GLU231 4.5 38.8 1.0 ND1 A:HIS137 4.6 31.4 1.0 CB A:GLU197 4.7 36.2 1.0 OE1 A:GLU104 4.7 35.6 1.0 CE1 A:HIS137 4.8 26.6 1.0 C18 A:P6G503 4.9 56.3 1.0

M.S.Mccormick, M.H.Sazinsky, K.L.Condon, S.J.Lippard. X-Ray Crystal Structures of Manganese(II)-Reconstituted and Native Toluene/O-Xylene Monooxygenase Hydroxylase Reveal Rotamer Shifts in Conserved Residues and An Enhanced View of the Protein Interior. J.Am.Chem.Soc. V. 128 15108 2006.
ISSN: ISSN 0002-7863
PubMed: 17117860
DOI: 10.1021/JA064837R