Iron in the structure of Crystal Structure of the Maug/Pre-Methylamine Dehydrogenase Complex After Treatment With Hydrogen Peroxide (pdb 3l4o)

The binding sites of Iron atom in the structure of Crystal Structure of the Maug/Pre-Methylamine Dehydrogenase Complex After Treatment With Hydrogen Peroxide (pdb code 3l4o). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3l4o structure was solved by L.M.R.JENSEN, C.M.WILMOT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 38.2-2.0 Space group P1 a (A) 55.527 b (A) 83.524 c (A) 107.782 alpha (°) 109.94 beta (°) 91.54 gamma (°) 105.78 Rfactor (%) 14.2 Rfree (%) 19.4 Iron Binding Sites: Iron binding site 1 out of 4 in 3l4o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3l4o. 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: His35, A: Thr67, A: Gln103, A: Pro107, A: Hec500, A: Hoh1174, conact list: Atom Atom Distance (A) Fe NE2 A:His35 2.16 Fe ND1 A:His35 4.27 Fe CD2 A:His35 3.10 Fe CE1 A:His35 3.17 Fe CG A:His35 4.27 Fe CG2 A:Thr67 4.94 Fe NE2 A:Gln103 4.06 Fe CB A:Pro107 4.91 Fe CG A:Pro107 4.48 Fe C2D A:Hec500 4.40 Fe NC A:Hec500 2.11 Fe CHB A:Hec500 3.50 Fe CHC A:Hec500 3.38 Fe C3D A:Hec500 4.38 Fe NA A:Hec500 2.09 Fe CHA A:Hec500 3.38 Fe C2A A:Hec500 4.38 Fe C1D A:Hec500 3.13 Fe C4A A:Hec500 3.11 Fe C4B A:Hec500 3.04 Fe C3A A:Hec500 4.42 Fe C4C A:Hec500 3.15 Fe C2B A:Hec500 4.39 Fe C1C A:Hec500 3.08 Fe C2C A:Hec500 4.41 Fe ND A:Hec500 2.09 Fe CHD A:Hec500 3.51 Fe C1B A:Hec500 3.10 Fe NB A:Hec500 2.04 Fe FE A:Hec500 0.00 Fe C3C A:Hec500 4.47 Fe C3B A:Hec500 4.37 Fe C4D A:Hec500 3.08 Fe C1A A:Hec500 3.06 Fe O A:Hoh1174 3.11 interactive model: Iron binding site 2 out of 4 in 3l4o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3l4o. 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: His205, A: Tyr294, A: Hec600, conact list: Atom Atom Distance (A) Fe NE2 A:His205 2.09 Fe ND1 A:His205 4.21 Fe CD2 A:His205 3.05 Fe CE1 A:His205 3.11 Fe CG A:His205 4.22 Fe CE2 A:Tyr294 3.71 Fe CD1 A:Tyr294 4.99 Fe CD2 A:Tyr294 4.95 Fe CZ A:Tyr294 2.96 Fe CE1 A:Tyr294 3.78 Fe OH A:Tyr294 1.99 Fe C2D A:Hec600 4.32 Fe NC A:Hec600 2.10 Fe CHB A:Hec600 3.34 Fe CHC A:Hec600 3.37 Fe C3D A:Hec600 4.32 Fe NA A:Hec600 2.09 Fe CHA A:Hec600 3.46 Fe C2A A:Hec600 4.40 Fe C1D A:Hec600 3.05 Fe C4A A:Hec600 3.06 Fe C4B A:Hec600 3.01 Fe C3A A:Hec600 4.39 Fe C4C A:Hec600 3.11 Fe C2B A:Hec600 4.31 Fe C1C A:Hec600 3.07 Fe C2C A:Hec600 4.40 Fe ND A:Hec600 2.02 Fe CHD A:Hec600 3.43 Fe C1B A:Hec600 3.01 Fe NB A:Hec600 2.02 Fe FE A:Hec600 0.00 Fe C3C A:Hec600 4.43 Fe C3B A:Hec600 4.28 Fe C4D A:Hec600 3.04 Fe C1A A:Hec600 3.10 interactive model: Iron binding site 3 out of 4 in 3l4o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3l4o. 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: His35, B: Gln103, B: Pro107, B: Hec500, B: Hoh1175, conact list: Atom Atom Distance (A) Fe NE2 B:His35 2.06 Fe ND1 B:His35 4.16 Fe CD2 B:His35 3.08 Fe CE1 B:His35 3.03 Fe CG B:His35 4.22 Fe NE2 B:Gln103 4.10 Fe CB B:Pro107 4.90 Fe CG B:Pro107 4.40 Fe C2D B:Hec500 4.37 Fe NC B:Hec500 2.09 Fe CHB B:Hec500 3.51 Fe CHC B:Hec500 3.41 Fe C3D B:Hec500 4.39 Fe NA B:Hec500 2.08 Fe CHA B:Hec500 3.43 Fe C2A B:Hec500 4.38 Fe C1D B:Hec500 3.07 Fe C4A B:Hec500 3.10 Fe C4B B:Hec500 3.08 Fe C3A B:Hec500 4.40 Fe C4C B:Hec500 3.10 Fe C2B B:Hec500 4.42 Fe C1C B:Hec500 3.08 Fe C2C B:Hec500 4.41 Fe ND B:Hec500 2.08 Fe CHD B:Hec500 3.46 Fe C1B B:Hec500 3.14 Fe NB B:Hec500 2.08 Fe FE B:Hec500 0.00 Fe C3C B:Hec500 4.41 Fe C3B B:Hec500 4.39 Fe C4D B:Hec500 3.10 Fe C1A B:Hec500 3.07 Fe O B:Hoh1175 3.97 interactive model: Iron binding site 4 out of 4 in 3l4o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3l4o. 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: His205, B: Tyr294, B: Hec600, conact list: Atom Atom Distance (A) Fe NE2 B:His205 2.08 Fe ND1 B:His205 4.19 Fe CD2 B:His205 3.03 Fe CE1 B:His205 3.10 Fe CG B:His205 4.19 Fe CE2 B:Tyr294 3.75 Fe CD1 B:Tyr294 4.85 Fe CD2 B:Tyr294 4.96 Fe CZ B:Tyr294 2.93 Fe CE1 B:Tyr294 3.66 Fe OH B:Tyr294 1.95 Fe C2D B:Hec600 4.35 Fe NC B:Hec600 2.04 Fe CHB B:Hec600 3.41 Fe CHC B:Hec600 3.43 Fe C3D B:Hec600 4.33 Fe NA B:Hec600 2.07 Fe CHA B:Hec600 3.43 Fe C2A B:Hec600 4.37 Fe C1D B:Hec600 3.06 Fe C4A B:Hec600 3.06 Fe C4B B:Hec600 3.08 Fe C3A B:Hec600 4.36 Fe C4C B:Hec600 3.06 Fe C2B B:Hec600 4.37 Fe C1C B:Hec600 3.05 Fe C2C B:Hec600 4.35 Fe ND B:Hec600 2.06 Fe CHD B:Hec600 3.44 Fe C1B B:Hec600 3.06 Fe NB B:Hec600 2.07 Fe FE B:Hec600 0.00 Fe C3C B:Hec600 4.34 Fe C3B B:Hec600 4.38 Fe C4D B:Hec600 3.06 Fe C1A B:Hec600 3.06 interactive model: