Iron in PDB 3ri7: Toluene 4 Monooxygenase Hd Mutant G103L

The structure of Toluene 4 Monooxygenase Hd Mutant G103L, PDB code: 3ri7 was solved by L.J.Bailey, N.L.Elsen, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.19 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	100.798, 116.170, 182.818, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 21.3

The binding sites of Iron atom in the Toluene 4 Monooxygenase Hd Mutant G103L (pdb code 3ri7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Toluene 4 Monooxygenase Hd Mutant G103L, PDB code: 3ri7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Toluene 4 Monooxygenase Hd Mutant G103L


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Toluene 4 Monooxygenase Hd Mutant G103L within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1 b:24.3 occ:1.00 O A:HOH791 1.9 13.6 1.0 OE2 A:GLU231 2.0 34.0 1.0 OE2 A:GLU197 2.1 37.3 1.0 OE2 A:GLU134 2.1 19.7 1.0 NE2 A:HIS234 2.2 19.8 1.0 OXT A:ACT1428 2.5 41.2 1.0 CE1 A:HIS234 3.0 19.6 1.0 CD A:GLU197 3.0 34.5 1.0 CD A:GLU134 3.1 19.3 1.0 O A:ACT1428 3.1 41.1 1.0 CD A:GLU231 3.1 32.7 1.0 FE A:FE494 3.2 21.4 1.0 C A:ACT1428 3.2 41.2 1.0 OE1 A:GLU134 3.3 20.2 1.0 CD2 A:HIS234 3.4 19.3 1.0 O A:HOH504 3.6 18.9 1.0 OE1 A:GLU197 3.7 37.9 1.0 OE1 A:GLU231 3.8 34.8 1.0 CG A:GLU197 3.9 31.1 1.0 ND1 A:HIS234 4.2 19.7 1.0 O A:HOH790 4.2 10.2 1.0 CG A:GLU231 4.3 28.3 1.0 O A:HOH532 4.4 27.9 1.0 CG A:HIS234 4.4 20.5 1.0 CG A:GLU134 4.4 18.6 1.0 CB A:GLU231 4.5 24.9 1.0 CA A:GLU231 4.6 24.4 1.0 ND1 A:HIS137 4.6 20.7 1.0 CE1 A:HIS137 4.7 21.3 1.0 CH3 A:ACT1428 4.7 41.5 1.0 CB A:GLU197 4.8 28.5 1.0

Iron binding site 2 out of 2 in the Toluene 4 Monooxygenase Hd Mutant G103L


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Toluene 4 Monooxygenase Hd Mutant G103L within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe494 b:21.4 occ:1.00 O A:HOH791 2.0 13.6 1.0 O A:ACT1428 2.0 41.1 1.0 O A:HOH790 2.0 10.2 1.0 OE1 A:GLU134 2.1 20.2 1.0 OE2 A:GLU104 2.1 21.0 1.0 ND1 A:HIS137 2.2 20.7 1.0 CD A:GLU134 3.1 19.3 1.0 CE1 A:HIS137 3.1 21.3 1.0 CD A:GLU104 3.1 23.3 1.0 C A:ACT1428 3.1 41.2 1.0 FE A:FE1 3.2 24.3 1.0 CG A:HIS137 3.3 20.2 1.0 OE2 A:GLU134 3.4 19.7 1.0 OE1 A:GLU104 3.5 23.6 1.0 OXT A:ACT1428 3.6 41.2 1.0 CB A:HIS137 3.7 19.4 1.0 O A:HOH532 4.0 27.9 1.0 NE2 A:HIS137 4.3 20.4 1.0 CH3 A:ACT1428 4.4 41.5 1.0 CD2 A:HIS137 4.4 19.3 1.0 OE2 A:GLU231 4.4 34.0 1.0 CG A:GLU134 4.4 18.6 1.0 CG A:GLU104 4.5 22.5 1.0 CE1 A:HIS234 4.6 19.6 1.0 CA A:GLU134 4.6 19.4 1.0 CG2 A:ILE227 4.7 20.2 1.0 CB A:GLU104 4.8 22.2 1.0 NE2 A:HIS234 4.8 19.8 1.0 CB A:GLU134 4.8 19.3 1.0 OE2 A:GLU197 4.9 37.3 1.0

L.J.Bailey, J.F.Acheson, J.G.Mccoy, N.L.Elsen, G.N.Phillips, B.G.Fox. Crystallographic Analysis of Active Site Contributions to Regiospecificity in the Diiron Enzyme Toluene 4-Monooxygenase. Biochemistry V. 51 1101 2012.
ISSN: ISSN 0006-2960
PubMed: 22264099
DOI: 10.1021/BI2018333