Iron in the structure of Crystal Struture of Toluene 4-Monoxygenase Hydroxylase (pdb 3dhg)

The binding sites of Iron atom in the structure of Crystal Struture of Toluene 4-Monoxygenase Hydroxylase (pdb code 3dhg). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3dhg structure was solved by L.J.BAILEY, J.G.MCCOY, G.N.PHILLIPS, B.G.FOX, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 49.5-1.9 Space group P1211 a (A) 56.822 b (A) 181.481 c (A) 89.917 alpha (°) 90.00 beta (°) 107.62 gamma (°) 90.00 Rfactor (%) 16.4 Rfree (%) 21.4 Iron Binding Sites: Iron binding site 1 out of 4 in 3dhg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3dhg. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Glu104, A: Glu134, A: His137, A: Glu197, A: Ile227, A: Glu231, A: His234, A: Fe502, A: Hoh504, A: Hoh505, A: Hoh506, A: Hoh1410, conact list: Atom Atom Distance (A) Fe OE1 A:Glu104 2.00 Fe CB A:Glu104 4.68 Fe OE2 A:Glu104 3.48 Fe CD A:Glu104 3.07 Fe CG A:Glu104 4.39 Fe OE1 A:Glu134 2.00 Fe CB A:Glu134 4.84 Fe OE2 A:Glu134 3.43 Fe CD A:Glu134 3.04 Fe CG A:Glu134 4.42 Fe CA A:Glu134 4.69 Fe NE2 A:His137 4.38 Fe CB A:His137 3.65 Fe ND1 A:His137 2.30 Fe CD2 A:His137 4.44 Fe CE1 A:His137 3.23 Fe CG A:His137 3.32 Fe OE2 A:Glu197 4.90 Fe CG2 A:Ile227 4.73 Fe OE1 A:Glu231 4.05 Fe OE2 A:Glu231 4.66 Fe CD A:Glu231 4.80 Fe NE2 A:His234 4.67 Fe CE1 A:His234 4.86 Fe FE A:Fe502 3.26 Fe O A:Hoh504 1.97 Fe O A:Hoh505 2.66 Fe O A:Hoh506 2.10 Fe O A:Hoh1410 4.86 interactive model: Iron binding site 2 out of 4 in 3dhg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3dhg. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Glu104, A: Glu134, A: His137, A: Glu197, A: Glu231, A: His234, A: Fe501, A: Hoh504, A: Hoh505, A: Hoh506, A: Hoh507, conact list: Atom Atom Distance (A) Fe OE1 A:Glu104 4.91 Fe OE1 A:Glu134 3.34 Fe OE2 A:Glu134 2.14 Fe CD A:Glu134 3.06 Fe CG A:Glu134 4.39 Fe ND1 A:His137 4.80 Fe CE1 A:His137 4.99 Fe OE1 A:Glu197 3.84 Fe CB A:Glu197 4.56 Fe OE2 A:Glu197 2.02 Fe CD A:Glu197 2.97 Fe CG A:Glu197 3.68 Fe OE1 A:Glu231 3.33 Fe OE2 A:Glu231 2.20 Fe CD A:Glu231 3.10 Fe CG A:Glu231 4.47 Fe NE2 A:His234 2.23 Fe ND1 A:His234 4.32 Fe CD2 A:His234 3.17 Fe CE1 A:His234 3.23 Fe CG A:His234 4.33 Fe FE A:Fe501 3.26 Fe O A:Hoh504 1.93 Fe O A:Hoh505 2.17 Fe O A:Hoh506 4.32 Fe O A:Hoh507 3.76 interactive model: Iron binding site 3 out of 4 in 3dhg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3dhg. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Glu104, D: Glu134, D: His137, D: Glu197, D: Glu231, D: His234, D: Fe508, D: Azi510, D: Hoh657, D: Hoh1010, D: Hoh1349, conact list: Atom Atom Distance (A) Fe OE1 D:Glu104 4.93 Fe OE1 D:Glu134 3.37 Fe OE2 D:Glu134 2.22 Fe CD D:Glu134 3.15 Fe CG D:Glu134 4.50 Fe ND1 D:His137 4.71 Fe CE1 D:His137 4.86 Fe OE1 D:Glu197 3.85 Fe CB D:Glu197 4.57 Fe OE2 D:Glu197 1.93 Fe CD D:Glu197 3.02 Fe CG D:Glu197 3.86 Fe OE1 D:Glu231 3.41 Fe OE2 D:Glu231 2.19 Fe CD D:Glu231 3.12 Fe CG D:Glu231 4.47 Fe NE2 D:His234 2.15 Fe ND1 D:His234 4.25 Fe CD2 D:His234 3.12 Fe CE1 D:His234 3.15 Fe CG D:His234 4.27 Fe FE D:Fe508 3.23 Fe N1 D:Azi510 2.32 Fe N3 D:Azi510 4.55 Fe N2 D:Azi510 3.40 Fe O D:Hoh657 4.37 Fe O D:Hoh1010 3.72 Fe O D:Hoh1349 1.96 interactive model: Iron binding site 4 out of 4 in 3dhg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3dhg. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Iron atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Glu104, D: Asp133, D: Glu134, D: His137, D: Glu197, D: Ile227, D: Glu231, D: His234, D: Fe507, D: Azi510, D: Hoh657, D: Hoh1349, conact list: Atom Atom Distance (A) Fe OE1 D:Glu104 2.10 Fe CB D:Glu104 4.78 Fe OE2 D:Glu104 3.42 Fe CD D:Glu104 3.09 Fe CG D:Glu104 4.45 Fe O D:Asp133 4.99 Fe OE1 D:Glu134 2.09 Fe CB D:Glu134 4.87 Fe OE2 D:Glu134 3.45 Fe CD D:Glu134 3.12 Fe CG D:Glu134 4.49 Fe CA D:Glu134 4.69 Fe NE2 D:His137 4.25 Fe CB D:His137 3.61 Fe ND1 D:His137 2.18 Fe CD2 D:His137 4.34 Fe CE1 D:His137 3.10 Fe CG D:His137 3.24 Fe OE2 D:Glu197 4.85 Fe CG2 D:Ile227 4.75 Fe OE1 D:Glu231 4.17 Fe OE2 D:Glu231 4.62 Fe CD D:Glu231 4.85 Fe NE2 D:His234 4.54 Fe CE1 D:His234 4.75 Fe FE D:Fe507 3.23 Fe N1 D:Azi510 2.62 Fe N3 D:Azi510 4.33 Fe N2 D:Azi510 3.41 Fe O D:Hoh657 2.21 Fe O D:Hoh1349 2.12 interactive model: