Iron in the structure of Soluble Methane Monooxygenase Hydroxylase-Soaked With Bromophenol (pdb 1xu3)

The binding sites of Iron atom in the structure of Soluble Methane Monooxygenase Hydroxylase-Soaked With Bromophenol (pdb code 1xu3). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1xu3 structure was solved by M.H.SAZINSKY, S.J.LIPPARD, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.8-2.3 Space group P212121 a (A) 71.489 b (A) 171.856 c (A) 221.424 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.1 Rfree (%) 24.5 Iron Binding Sites: Iron binding site 1 out of 4 in 1xu3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1xu3. 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: Glu114, A: Glu144, A: His147, A: Glu209, A: Ile239, A: Glu243, A: His246, A: Fe529, conact list: Atom Atom Distance (A) Fe OE1 A:Glu114 2.14 Fe CB A:Glu114 4.83 Fe OE2 A:Glu114 3.43 Fe CD A:Glu114 3.13 Fe CG A:Glu114 4.49 Fe CA A:Glu114 4.82 Fe OE1 A:Glu144 3.52 Fe OE2 A:Glu144 2.61 Fe CD A:Glu144 3.44 Fe CG A:Glu144 4.89 Fe CA A:Glu144 4.92 Fe NE2 A:His147 4.32 Fe CB A:His147 3.78 Fe ND1 A:His147 2.31 Fe CD2 A:His147 4.46 Fe CE1 A:His147 3.14 Fe CG A:His147 3.39 Fe OE2 A:Glu209 4.85 Fe CG2 A:Ile239 4.83 Fe OE1 A:Glu243 4.64 Fe OE2 A:Glu243 4.00 Fe CD A:Glu243 4.75 Fe ND1 A:His246 4.18 Fe CE1 A:His246 4.11 Fe FE A:Fe529 2.85 interactive model: Iron binding site 2 out of 4 in 1xu3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1xu3. 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: Glu114, A: Gln140, A: Glu144, A: His147, A: Glu209, A: Glu243, A: His246, A: Fe528, conact list: Atom Atom Distance (A) Fe OE1 A:Glu114 4.87 Fe NE2 A:Gln140 3.71 Fe CD A:Gln140 4.48 Fe CG A:Gln140 4.69 Fe OE1 A:Glu144 2.88 Fe OE2 A:Glu144 3.91 Fe CD A:Glu144 3.78 Fe ND1 A:His147 4.39 Fe CE1 A:His147 4.46 Fe OE1 A:Glu209 4.17 Fe OE2 A:Glu209 2.46 Fe CD A:Glu209 3.41 Fe CG A:Glu209 4.20 Fe OE1 A:Glu243 2.58 Fe OE2 A:Glu243 2.86 Fe CD A:Glu243 3.07 Fe CG A:Glu243 4.56 Fe NE2 A:His246 4.07 Fe CB A:His246 3.68 Fe ND1 A:His246 2.10 Fe CD2 A:His246 4.23 Fe CE1 A:His246 2.90 Fe CG A:His246 3.20 Fe FE A:Fe528 2.85 interactive model: Iron binding site 3 out of 4 in 1xu3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1xu3. 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: B: Glu114, B: Glu144, B: His147, B: Glu209, B: Ile239, B: Glu243, B: His246, B: Fe529, conact list: Atom Atom Distance (A) Fe OE1 B:Glu114 1.69 Fe CB B:Glu114 4.49 Fe OE2 B:Glu114 3.02 Fe CD B:Glu114 2.67 Fe CG B:Glu114 4.02 Fe CA B:Glu114 4.77 Fe OE1 B:Glu144 3.45 Fe OE2 B:Glu144 2.34 Fe CD B:Glu144 3.26 Fe CG B:Glu144 4.68 Fe CA B:Glu144 4.63 Fe NE2 B:His147 4.19 Fe CB B:His147 3.64 Fe ND1 B:His147 2.18 Fe CD2 B:His147 4.31 Fe CE1 B:His147 3.04 Fe CG B:His147 3.24 Fe OE1 B:Glu209 4.72 Fe CG2 B:Ile239 4.63 Fe OE1 B:Glu243 4.31 Fe OE2 B:Glu243 4.75 Fe CD B:Glu243 4.97 Fe ND1 B:His246 4.14 Fe CE1 B:His246 3.95 Fe FE B:Fe529 2.81 interactive model: Iron binding site 4 out of 4 in 1xu3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1xu3. 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: B: Glu114, B: Gln140, B: Glu144, B: His147, B: Glu209, B: Glu243, B: His246, B: Fe528, conact list: Atom Atom Distance (A) Fe OE1 B:Glu114 4.27 Fe NE2 B:Gln140 4.57 Fe CD B:Gln140 4.79 Fe CG B:Gln140 4.98 Fe OE1 B:Glu144 2.80 Fe OE2 B:Glu144 3.69 Fe CD B:Glu144 3.64 Fe ND1 B:His147 4.32 Fe CE1 B:His147 4.42 Fe OE1 B:Glu209 2.55 Fe OE2 B:Glu209 3.90 Fe CD B:Glu209 3.23 Fe CG B:Glu209 3.95 Fe OE1 B:Glu243 2.76 Fe OE2 B:Glu243 4.21 Fe CD B:Glu243 3.76 Fe CG B:Glu243 4.92 Fe NE2 B:His246 4.13 Fe CB B:His246 3.81 Fe ND1 B:His246 2.17 Fe CD2 B:His246 4.34 Fe CE1 B:His246 2.93 Fe CG B:His246 3.32 Fe FE B:Fe528 2.81 interactive model: