Iron in the structure of Ribonucleotide Reductase R2-D84E/W48F Soaked With Ferrous Ions At pH 5 (pdb 1pj1)

The binding sites of Iron atom in the structure of Ribonucleotide Reductase R2-D84E/W48F Soaked With Ferrous Ions At pH 5 (pdb code 1pj1). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1pj1 structure was solved by W.C.VOEGTLI, M.SOMMERHALTER, L.SALEH, J.BALDWIN, J.M.BOLLINGERJR., A.C.ROSENZWEIG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.9 Space group P212121 a (A) 74.100 b (A) 84.200 c (A) 114.700 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.2 Rfree (%) 22.1 Iron Binding Sites: Iron binding site 1 out of 4 in 1pj1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1pj1. 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: Fe407, A: Hoh443, conact list: Atom Atom Distance (A) Fe OE1 A:Glu84 2.25 Fe CB A:Glu84 4.87 Fe OE2 A:Glu84 2.19 Fe CD A:Glu84 2.53 Fe CG A:Glu84 4.04 Fe O A:Glu115 4.85 Fe OE1 A:Glu115 2.10 Fe CB A:Glu115 4.37 Fe OE2 A:Glu115 3.78 Fe CD A:Glu115 3.19 Fe CG A:Glu115 4.33 Fe CA A:Glu115 4.19 Fe NE2 A:His118 4.15 Fe CB A:His118 3.55 Fe ND1 A:His118 2.10 Fe CD2 A:His118 4.25 Fe CE1 A:His118 3.00 Fe CG A:His118 3.17 Fe CE2 A:Phe208 4.05 Fe CD2 A:Phe208 4.84 Fe CZ A:Phe208 3.71 Fe CE1 A:Phe208 4.25 Fe CG2 A:Ile234 4.17 Fe OE1 A:Glu238 3.72 Fe OE2 A:Glu238 2.01 Fe CD A:Glu238 3.18 Fe CG A:Glu238 4.39 Fe ND1 A:His241 4.90 Fe CE1 A:His241 4.74 Fe FE A:Fe407 3.96 Fe O A:Hoh443 4.64 interactive model: Iron binding site 2 out of 4 in 1pj1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1pj1. 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: Trp111, A: Glu115, A: Glu204, A: Phe208, A: Glu238, A: His241, A: Fe406, conact list: Atom Atom Distance (A) Fe CD1 A:Trp111 4.16 Fe CE2 A:Trp111 4.86 Fe NE1 A:Trp111 3.67 Fe OE1 A:Glu115 3.03 Fe OE2 A:Glu115 1.98 Fe CD A:Glu115 2.80 Fe CG A:Glu115 4.16 Fe OE1 A:Glu204 1.99 Fe CB A:Glu204 4.77 Fe OE2 A:Glu204 2.90 Fe CD A:Glu204 2.78 Fe CG A:Glu204 4.23 Fe CE2 A:Phe208 3.78 Fe CD2 A:Phe208 4.34 Fe CZ A:Phe208 4.66 Fe N A:Glu238 4.98 Fe OE1 A:Glu238 1.99 Fe CB A:Glu238 4.63 Fe OE2 A:Glu238 3.38 Fe CD A:Glu238 3.01 Fe CG A:Glu238 4.34 Fe CA A:Glu238 4.32 Fe NE2 A:His241 4.10 Fe CB A:His241 3.45 Fe ND1 A:His241 2.04 Fe CD2 A:His241 4.17 Fe CE1 A:His241 2.97 Fe CG A:His241 3.07 Fe CA A:His241 4.97 Fe FE A:Fe406 3.96 interactive model: Iron binding site 3 out of 4 in 1pj1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1pj1. 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: Fe409, B: Hoh434, conact list: Atom Atom Distance (A) Fe OE1 B:Glu84 2.29 Fe CB B:Glu84 4.87 Fe OE2 B:Glu84 2.12 Fe CD B:Glu84 2.50 Fe CG B:Glu84 4.01 Fe O B:Glu115 4.84 Fe OE1 B:Glu115 2.11 Fe CB B:Glu115 4.44 Fe OE2 B:Glu115 3.76 Fe CD B:Glu115 3.20 Fe CG B:Glu115 4.37 Fe CA B:Glu115 4.22 Fe NE2 B:His118 4.13 Fe CB B:His118 3.60 Fe ND1 B:His118 2.10 Fe CD2 B:His118 4.26 Fe CE1 B:His118 2.96 Fe CG B:His118 3.19 Fe CE2 B:Phe208 4.09 Fe CD2 B:Phe208 4.90 Fe CZ B:Phe208 3.75 Fe CE1 B:Phe208 4.32 Fe CG2 B:Ile234 4.15 Fe OE1 B:Glu238 1.96 Fe OE2 B:Glu238 3.52 Fe CD B:Glu238 3.06 Fe CG B:Glu238 4.33 Fe ND1 B:His241 4.83 Fe CE1 B:His241 4.69 Fe FE B:Fe409 3.93 Fe O B:Hoh434 4.62 interactive model: Iron binding site 4 out of 4 in 1pj1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1pj1. 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: Trp111, B: Glu115, B: Glu204, B: Phe208, B: Glu238, B: His241, B: Fe408, conact list: Atom Atom Distance (A) Fe CD1 B:Trp111 4.18 Fe CE2 B:Trp111 4.87 Fe NE1 B:Trp111 3.70 Fe OE1 B:Glu115 3.03 Fe OE2 B:Glu115 2.05 Fe CD B:Glu115 2.83 Fe CG B:Glu115 4.19 Fe OE1 B:Glu204 2.05 Fe CB B:Glu204 4.80 Fe OE2 B:Glu204 2.85 Fe CD B:Glu204 2.78 Fe CG B:Glu204 4.25 Fe CE2 B:Phe208 3.65 Fe CD2 B:Phe208 4.26 Fe CZ B:Phe208 4.54 Fe N B:Glu238 4.97 Fe OE1 B:Glu238 3.49 Fe CB B:Glu238 4.48 Fe OE2 B:Glu238 1.87 Fe CD B:Glu238 3.00 Fe CG B:Glu238 4.28 Fe CA B:Glu238 4.26 Fe NE2 B:His241 4.16 Fe CB B:His241 3.41 Fe ND1 B:His241 2.08 Fe CD2 B:His241 4.21 Fe CE1 B:His241 3.04 Fe CG B:His241 3.08 Fe CA B:His241 4.94 Fe FE B:Fe408 3.93 interactive model: