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 |
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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:
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