Iron in the structure of Soluble Methane Monooxygenase Hydroxylase: Chloropropanol Soaked Structure (pdb 1xvf)

The binding sites of Iron atom in the structure of Soluble Methane Monooxygenase Hydroxylase: Chloropropanol Soaked Structure (pdb code 1xvf). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1xvf 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) 20.0-2.0 Space group P212121 a (A) 70.829 b (A) 171.467 c (A) 221.081 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.2 Rfree (%) 23 Iron Binding Sites: Iron binding site 1 out of 4 in 1xvf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1xvf. 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: Fe1171, A: 3cl1302, A: 3cl2002, A: Hoh2003, A: Hoh2004, conact list: Atom Atom Distance (A) Fe OE1 A:Glu114 4.92 Fe NE2 A:Gln140 3.69 Fe CD A:Gln140 4.48 Fe CG A:Gln140 4.76 Fe OE1 A:Glu144 2.35 Fe OE2 A:Glu144 3.53 Fe CD A:Glu144 3.31 Fe CG A:Glu144 4.70 Fe ND1 A:His147 4.58 Fe CE1 A:His147 4.60 Fe OE1 A:Glu209 3.81 Fe CB A:Glu209 4.80 Fe OE2 A:Glu209 1.86 Fe CD A:Glu209 2.96 Fe CG A:Glu209 3.82 Fe OE1 A:Glu243 2.30 Fe OE2 A:Glu243 3.25 Fe CD A:Glu243 3.11 Fe CG A:Glu243 4.52 Fe NE2 A:His246 4.08 Fe CB A:His246 3.75 Fe ND1 A:His246 2.09 Fe CD2 A:His246 4.27 Fe CE1 A:His246 2.87 Fe CG A:His246 3.25 Fe FE A:Fe1171 3.15 Fe O1 A:3cl1302 2.28 Fe C3 A:3cl1302 4.30 Fe C2 A:3cl1302 3.46 Fe O1 A:3cl2002 2.30 Fe C3 A:3cl2002 4.43 Fe C2 A:3cl2002 3.51 Fe O A:Hoh2003 4.24 Fe O A:Hoh2004 1.85 interactive model: Iron binding site 2 out of 4 in 1xvf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1xvf. 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: Fe1170, A: 3cl1302, A: 3cl2002, A: Hoh2003, A: Hoh2004, conact list: Atom Atom Distance (A) Fe OE1 A:Glu114 2.03 Fe CB A:Glu114 4.69 Fe OE2 A:Glu114 3.32 Fe CD A:Glu114 3.01 Fe CG A:Glu114 4.38 Fe CA A:Glu114 4.73 Fe OE1 A:Glu144 3.36 Fe CB A:Glu144 4.94 Fe OE2 A:Glu144 2.15 Fe CD A:Glu144 3.11 Fe CG A:Glu144 4.53 Fe CA A:Glu144 4.67 Fe NE2 A:His147 4.20 Fe CB A:His147 3.67 Fe ND1 A:His147 2.18 Fe CD2 A:His147 4.33 Fe CE1 A:His147 3.03 Fe CG A:His147 3.27 Fe OE2 A:Glu209 4.57 Fe CG2 A:Ile239 4.66 Fe OE1 A:Glu243 4.51 Fe OE2 A:Glu243 4.04 Fe CD A:Glu243 4.71 Fe ND1 A:His246 4.44 Fe CE1 A:His246 4.25 Fe FE A:Fe1170 3.15 Fe O1 A:3cl1302 2.30 Fe C3 A:3cl1302 3.71 Fe C2 A:3cl1302 3.39 Fe O1 A:3cl2002 2.31 Fe C3 A:3cl2002 3.82 Fe C2 A:3cl2002 3.36 Fe O A:Hoh2003 2.22 Fe O A:Hoh2004 1.97 interactive model: Iron binding site 3 out of 4 in 1xvf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1xvf. 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: Fe1175, B: 3cl1303, B: Hoh1306, B: Hoh1307, B: Hoh1537, conact list: Atom Atom Distance (A) Fe OE1 B:Glu114 4.79 Fe NE2 B:Gln140 3.97 Fe CD B:Gln140 4.57 Fe CG B:Gln140 4.72 Fe OE1 B:Glu144 2.36 Fe OE2 B:Glu144 3.45 Fe CD B:Glu144 3.27 Fe CG B:Glu144 4.68 Fe ND1 B:His147 4.47 Fe CE1 B:His147 4.48 Fe OE1 B:Glu209 1.95 Fe CB B:Glu209 4.92 Fe OE2 B:Glu209 3.93 Fe CD B:Glu209 2.99 Fe CG B:Glu209 3.66 Fe OE1 B:Glu243 2.34 Fe OE2 B:Glu243 3.70 Fe CD B:Glu243 3.37 Fe CG B:Glu243 4.71 Fe NE2 B:His246 4.08 Fe CB B:His246 3.78 Fe ND1 B:His246 2.11 Fe CD2 B:His246 4.29 Fe CE1 B:His246 2.87 Fe CG B:His246 3.27 Fe FE B:Fe1175 3.07 Fe O1 B:3cl1303 2.45 Fe C3 B:3cl1303 3.86 Fe C2 B:3cl1303 3.77 Fe O B:Hoh1306 4.09 Fe O B:Hoh1307 1.73 Fe O B:Hoh1537 3.50 interactive model: Iron binding site 4 out of 4 in 1xvf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1xvf. 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: Fe1174, B: 3cl1303, B: Hoh1306, B: Hoh1307, B: Hoh1537, conact list: Atom Atom Distance (A) Fe OE1 B:Glu114 2.04 Fe CB B:Glu114 4.66 Fe OE2 B:Glu114 3.38 Fe CD B:Glu114 3.04 Fe CG B:Glu114 4.38 Fe CA B:Glu114 4.80 Fe OE1 B:Glu144 3.39 Fe CB B:Glu144 4.91 Fe OE2 B:Glu144 2.15 Fe CD B:Glu144 3.13 Fe CG B:Glu144 4.53 Fe CA B:Glu144 4.61 Fe NE2 B:His147 4.13 Fe CB B:His147 3.64 Fe ND1 B:His147 2.10 Fe CD2 B:His147 4.27 Fe CE1 B:His147 2.95 Fe CG B:His147 3.21 Fe OE1 B:Glu209 4.64 Fe CG2 B:Ile239 4.63 Fe OE1 B:Glu243 4.47 Fe OE2 B:Glu243 4.25 Fe CD B:Glu243 4.80 Fe ND1 B:His246 4.42 Fe CE1 B:His246 4.24 Fe FE B:Fe1174 3.07 Fe O1 B:3cl1303 2.14 Fe C3 B:3cl1303 4.07 Fe C2 B:3cl1303 3.08 Fe O B:Hoh1306 2.25 Fe O B:Hoh1307 1.88 Fe O B:Hoh1537 3.84 interactive model: