Iron in PDB 3ge3: Crystal Structure of the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex

The structure of Crystal Structure of the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex, PDB code: 3ge3 was solved by N.L.Elsen, L.J.Bailey, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.60 / 1.52
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	100.260, 115.966, 180.137, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.3

The structure of Crystal Structure of the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex (pdb code 3ge3). 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 the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex, PDB code: 3ge3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex


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 the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:13.4 occ:1.00 OE2 A:GLU231 1.9 27.4 1.0 OE2 A:GLU134 2.1 13.5 1.0 O A:ACT1428 2.1 16.4 1.0 O A:HOH900 2.1 14.9 1.0 OE2 A:GLU197 2.1 15.2 1.0 NE2 A:HIS234 2.2 10.7 1.0 CD A:GLU231 3.0 28.8 1.0 C A:ACT1428 3.1 17.8 1.0 CD A:GLU197 3.1 18.0 1.0 CE1 A:HIS234 3.1 11.1 1.0 CD A:GLU134 3.1 10.8 1.0 O A:HOH897 3.2 25.6 1.0 CD2 A:HIS234 3.2 10.0 1.0 OXT A:ACT1428 3.2 17.8 1.0 FE A:FE502 3.4 10.6 1.0 OE1 A:GLU134 3.5 11.5 1.0 OE1 A:GLU231 3.5 32.6 1.0 CG A:GLU197 3.6 14.9 1.0 OE1 A:GLU197 4.1 17.3 1.0 ND1 A:HIS234 4.2 11.8 1.0 CG A:GLU231 4.3 21.8 1.0 CG A:HIS234 4.3 10.5 1.0 CG A:GLU134 4.4 9.2 1.0 CH3 A:ACT1428 4.4 18.7 1.0 O A:HOH689 4.6 14.7 1.0 CB A:GLU197 4.7 13.8 1.0 CB A:GLU231 4.7 15.4 1.0 CA A:GLU231 4.8 13.2 1.0 CE2 A:PHE196 4.9 16.8 1.0 ND1 A:HIS137 4.9 10.1 1.0 OE2 A:GLU111 4.9 20.6 1.0 CE1 A:HIS137 4.9 9.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex


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 the Reduced Toluene 4-Monooxygenase Hd T201A Mutant Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:10.6 occ:1.00 O A:HOH900 2.0 14.9 1.0 OE2 A:GLU104 2.0 12.0 1.0 OE1 A:GLU134 2.1 11.5 1.0 OXT A:ACT1428 2.1 17.8 1.0 O A:HOH689 2.2 14.7 1.0 ND1 A:HIS137 2.3 10.1 1.0 CD A:GLU104 3.1 13.5 1.0 CD A:GLU134 3.1 10.8 1.0 CE1 A:HIS137 3.1 9.2 1.0 C A:ACT1428 3.2 17.8 1.0 CG A:HIS137 3.4 9.1 1.0 OE2 A:GLU134 3.4 13.5 1.0 FE A:FE501 3.4 13.4 1.0 OE1 A:GLU104 3.5 13.0 1.0 O A:ACT1428 3.6 16.4 1.0 CB A:HIS137 3.8 8.7 1.0 OE1 A:GLU231 4.2 32.6 1.0 O A:HOH898 4.3 38.0 1.0 NE2 A:HIS137 4.3 9.1 1.0 OE2 A:GLU231 4.3 27.4 1.0 CG A:GLU104 4.4 13.9 1.0 CD2 A:HIS137 4.4 9.7 1.0 CG A:GLU134 4.4 9.2 1.0 CH3 A:ACT1428 4.5 18.7 1.0 CD A:GLU231 4.6 28.8 1.0 CE1 A:HIS234 4.6 11.1 1.0 NE2 A:HIS234 4.7 10.7 1.0 CB A:GLU104 4.7 10.9 1.0 CA A:GLU134 4.7 8.4 1.0 CG2 A:ILE227 4.7 9.2 1.0 CB A:GLU134 4.8 8.6 1.0 CE2 A:PHE196 4.9 16.8 1.0 CA A:GLU104 4.9 11.0 1.0

N.L.Elsen, L.J.Bailey, A.D.Hauser, B.G.Fox. Role For Threonine 201 in the Catalytic Cycle of the Soluble Diiron Hydroxylase Toluene 4-Monooxygenase. Biochemistry V. 48 3838 2009.
ISSN: ISSN 0006-2960
PubMed: 19290655
DOI: 10.1021/BI900144A