Iron in the structure of Oxidized Ribonucleotide Reductase R2-D84E Mutant Containing Oxo-Bridged Diferric Cluster (pdb 1piu)

The binding sites of Iron atom in the structure of Oxidized Ribonucleotide Reductase R2-D84E Mutant Containing Oxo-Bridged Diferric Cluster (pdb code 1piu). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1piu structure was solved by W.C.VOEGTLI, N.KHIDEKEL, J.BALDWIN, B.A.LEY, J.M.BOLLINGER JR., A.C.ROSENZWEIG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.8-2.2 Space group P212121 a (A) 74.100 b (A) 84.600 c (A) 114.800 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.1 Rfree (%) 23.2 Iron Binding Sites: Iron binding site 1 out of 4 in 1piu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1piu. 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: Glu84, A: Glu115, A: His118, A: Phe208, A: Ile234, A: Glu238, A: His241, A: Fe402, A: O602, A: Hoh676, A: Hoh677, conact list: Atom Atom Distance (A) Fe OE1 A:Glu84 2.18 Fe OE2 A:Glu84 2.86 Fe CD A:Glu84 2.74 Fe CG A:Glu84 4.07 Fe OE1 A:Glu115 2.11 Fe CB A:Glu115 4.73 Fe OE2 A:Glu115 3.36 Fe CD A:Glu115 3.07 Fe CG A:Glu115 4.43 Fe CA A:Glu115 4.54 Fe NE2 A:His118 4.37 Fe CB A:His118 3.96 Fe ND1 A:His118 2.40 Fe CD2 A:His118 4.57 Fe CE1 A:His118 3.16 Fe CG A:His118 3.53 Fe CE2 A:Phe208 4.66 Fe CZ A:Phe208 4.49 Fe CE1 A:Phe208 4.87 Fe CG2 A:Ile234 4.48 Fe OE1 A:Glu238 3.87 Fe OE2 A:Glu238 4.47 Fe CD A:Glu238 4.43 Fe ND1 A:His241 4.55 Fe CE1 A:His241 4.42 Fe FE A:Fe402 3.33 Fe O A:O602 1.95 Fe O A:Hoh676 2.41 Fe O A:Hoh677 2.78 interactive model: Iron binding site 2 out of 4 in 1piu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1piu. 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: Glu84, A: Gln87, A: Trp111, A: Glu115, A: His118, A: Glu204, A: Glu238, A: His241, A: Fe401, A: O602, A: Hoh676, A: Hoh677, conact list: Atom Atom Distance (A) Fe OE1 A:Glu84 4.77 Fe NE2 A:Gln87 4.93 Fe CD1 A:Trp111 4.46 Fe NE1 A:Trp111 3.87 Fe OE1 A:Glu115 3.38 Fe OE2 A:Glu115 2.16 Fe CD A:Glu115 3.10 Fe CG A:Glu115 4.46 Fe CE1 A:His118 4.96 Fe OE1 A:Glu204 4.09 Fe CB A:Glu204 4.51 Fe OE2 A:Glu204 2.13 Fe CD A:Glu204 3.14 Fe CG A:Glu204 3.76 Fe OE1 A:Glu238 3.15 Fe CB A:Glu238 4.68 Fe OE2 A:Glu238 2.01 Fe CD A:Glu238 2.89 Fe CG A:Glu238 4.25 Fe CA A:Glu238 4.44 Fe NE2 A:His241 4.14 Fe CB A:His241 3.66 Fe ND1 A:His241 2.12 Fe CD2 A:His241 4.29 Fe CE1 A:His241 2.96 Fe CG A:His241 3.23 Fe FE A:Fe401 3.33 Fe O A:O602 2.20 Fe O A:Hoh676 4.16 Fe O A:Hoh677 2.14 interactive model: Iron binding site 3 out of 4 in 1piu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1piu. 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: Glu84, B: Glu115, B: His118, B: Phe208, B: Ile234, B: Glu238, B: His241, B: Fe404, B: O601, B: Hoh661, B: Hoh662, conact list: Atom Atom Distance (A) Fe OE1 B:Glu84 2.08 Fe CB B:Glu84 4.85 Fe OE2 B:Glu84 2.66 Fe CD B:Glu84 2.70 Fe CG B:Glu84 4.20 Fe OE1 B:Glu115 2.14 Fe CB B:Glu115 4.75 Fe OE2 B:Glu115 3.57 Fe CD B:Glu115 3.20 Fe CG B:Glu115 4.52 Fe CA B:Glu115 4.60 Fe NE2 B:His118 4.38 Fe CB B:His118 3.92 Fe ND1 B:His118 2.39 Fe CD2 B:His118 4.56 Fe CE1 B:His118 3.18 Fe CG B:His118 3.51 Fe CE2 B:Phe208 4.33 Fe CD2 B:Phe208 4.98 Fe CZ B:Phe208 4.27 Fe CE1 B:Phe208 4.87 Fe CG2 B:Ile234 4.43 Fe OE1 B:Glu238 4.58 Fe OE2 B:Glu238 3.95 Fe CD B:Glu238 4.55 Fe ND1 B:His241 4.61 Fe CE1 B:His241 4.56 Fe FE B:Fe404 3.36 Fe O B:O601 2.14 Fe O B:Hoh661 2.42 Fe O B:Hoh662 2.89 interactive model: Iron binding site 4 out of 4 in 1piu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1piu. 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: Glu84, B: Gln87, B: Trp111, B: Glu115, B: His118, B: Glu204, B: Glu238, B: His241, B: Fe403, B: O601, B: Hoh661, B: Hoh662, conact list: Atom Atom Distance (A) Fe OE1 B:Glu84 4.89 Fe NE2 B:Gln87 4.73 Fe CG B:Gln87 5.00 Fe CD1 B:Trp111 4.51 Fe NE1 B:Trp111 3.87 Fe OE1 B:Glu115 3.26 Fe OE2 B:Glu115 2.12 Fe CD B:Glu115 3.04 Fe CG B:Glu115 4.43 Fe ND1 B:His118 4.98 Fe CE1 B:His118 4.94 Fe OE1 B:Glu204 4.17 Fe CB B:Glu204 4.47 Fe OE2 B:Glu204 2.16 Fe CD B:Glu204 3.14 Fe CG B:Glu204 3.62 Fe OE1 B:Glu238 2.11 Fe CB B:Glu238 4.82 Fe OE2 B:Glu238 3.11 Fe CD B:Glu238 2.94 Fe CG B:Glu238 4.35 Fe CA B:Glu238 4.59 Fe NE2 B:His241 4.25 Fe CB B:His241 3.65 Fe ND1 B:His241 2.21 Fe CD2 B:His241 4.36 Fe CE1 B:His241 3.09 Fe CG B:His241 3.27 Fe FE B:Fe403 3.36 Fe O B:O601 2.14 Fe O B:Hoh661 4.31 Fe O B:Hoh662 2.34 interactive model: