Iron in the structure of X-Ray Structure Of E114A Mutant of Superoxide Reductase From Desulfoarculus Baarsii in the Native, Reduced Form (pdb 2ji2)

The binding sites of Iron atom in the structure of X-Ray Structure Of E114A Mutant of Superoxide Reductase From Desulfoarculus Baarsii in the Native, Reduced Form (pdb code 2ji2). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2ji2 structure was solved by G.KATONA, P.CARPENTIER, V.NIVIERE, P.AMARA, V.ADAM, J.OHANA, N.TSANOV, D.BOURGEOIS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 47.4-1.7 Space group I222 a (A) 70.470 b (A) 82.870 c (A) 201.950 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 22.2 Iron Binding Sites: Iron binding site 1 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2ji2. 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: Cys10, A: Val12, A: Cys13, A: Gly14, A: Asn15, A: Cys29, A: Cys30, B: Gly25, A: Hoh2045, conact list: Atom Atom Distance (A) Fe CB A:Cys10 3.20 Fe SG A:Cys10 2.30 Fe CA A:Cys10 4.63 Fe CB A:Val12 4.58 Fe C A:Val12 4.85 Fe N A:Cys13 3.73 Fe CB A:Cys13 3.30 Fe SG A:Cys13 2.28 Fe C A:Cys13 4.83 Fe CA A:Cys13 4.08 Fe N A:Gly14 4.92 Fe CB A:Asn15 4.87 Fe ND2 A:Asn15 4.32 Fe CG A:Asn15 4.87 Fe O A:Cys29 4.17 Fe CB A:Cys29 3.32 Fe SG A:Cys29 2.34 Fe C A:Cys29 3.71 Fe CA A:Cys29 4.08 Fe N A:Cys30 3.57 Fe CB A:Cys30 3.26 Fe SG A:Cys30 2.30 Fe CA A:Cys30 4.01 Fe N B:Gly25 4.50 Fe C B:Gly25 4.71 Fe CA B:Gly25 3.95 Fe O A:Hoh2045 4.97 interactive model: Iron binding site 2 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2ji2. 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: His49, A: His69, A: His75, A: Cys116, A: Ile118, A: His119, A: No31127, conact list: Atom Atom Distance (A) Fe NE2 A:His49 2.20 Fe ND1 A:His49 4.24 Fe CD2 A:His49 3.25 Fe CE1 A:His49 3.08 Fe CG A:His49 4.35 Fe NE2 A:His69 2.17 Fe ND1 A:His69 4.24 Fe CD2 A:His69 3.21 Fe CE1 A:His69 3.09 Fe CG A:His69 4.33 Fe NE2 A:His75 2.21 Fe ND1 A:His75 4.25 Fe CD2 A:His75 3.25 Fe CE1 A:His75 3.11 Fe CG A:His75 4.35 Fe CB A:Cys116 3.58 Fe SG A:Cys116 2.44 Fe CA A:Cys116 4.96 Fe CB A:Ile118 4.90 Fe NE2 A:His119 4.24 Fe N A:His119 4.23 Fe CB A:His119 3.57 Fe ND1 A:His119 2.17 Fe CD2 A:His119 4.32 Fe CE1 A:His119 3.09 Fe CG A:His119 3.22 Fe CA A:His119 4.55 Fe O1 A:No31127 4.72 Fe O2 A:No31127 4.74 Fe N A:No31127 4.01 Fe O3 A:No31127 2.81 interactive model: Iron binding site 3 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2ji2. 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: Gly25, B: Cys10, B: Val12, B: Cys13, B: Gly14, B: Asn15, B: Cys29, B: Cys30, conact list: Atom Atom Distance (A) Fe O A:Gly25 4.99 Fe N A:Gly25 4.38 Fe C A:Gly25 4.66 Fe CA A:Gly25 3.91 Fe CB B:Cys10 3.20 Fe SG B:Cys10 2.22 Fe CA B:Cys10 4.62 Fe CB B:Val12 4.60 Fe C B:Val12 4.80 Fe N B:Cys13 3.74 Fe CB B:Cys13 3.30 Fe SG B:Cys13 2.26 Fe C B:Cys13 4.82 Fe CA B:Cys13 4.09 Fe N B:Gly14 4.94 Fe CB B:Asn15 4.91 Fe ND2 B:Asn15 4.33 Fe CG B:Asn15 4.89 Fe O B:Cys29 4.00 Fe CB B:Cys29 3.31 Fe SG B:Cys29 2.31 Fe C B:Cys29 3.65 Fe CA B:Cys29 4.04 Fe N B:Cys30 3.64 Fe CB B:Cys30 3.33 Fe SG B:Cys30 2.30 Fe CA B:Cys30 4.08 interactive model: Iron binding site 4 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2ji2. 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: His49, B: His69, B: His75, B: Cys116, B: Ile118, B: His119, B: No31127, conact list: Atom Atom Distance (A) Fe NE2 B:His49 2.26 Fe ND1 B:His49 4.32 Fe CD2 B:His49 3.27 Fe CE1 B:His49 3.19 Fe CG B:His49 4.39 Fe NE2 B:His69 2.19 Fe ND1 B:His69 4.25 Fe CD2 B:His69 3.24 Fe CE1 B:His69 3.09 Fe CG B:His69 4.35 Fe NE2 B:His75 2.26 Fe ND1 B:His75 4.31 Fe CD2 B:His75 3.28 Fe CE1 B:His75 3.16 Fe CG B:His75 4.40 Fe CB B:Cys116 3.59 Fe SG B:Cys116 2.42 Fe CA B:Cys116 4.95 Fe CB B:Ile118 4.66 Fe NE2 B:His119 4.13 Fe N B:His119 4.19 Fe CB B:His119 3.63 Fe ND1 B:His119 2.10 Fe CD2 B:His119 4.26 Fe CE1 B:His119 2.96 Fe CG B:His119 3.20 Fe CA B:His119 4.58 Fe O1 B:No31127 2.70 Fe O2 B:No31127 4.70 Fe N B:No31127 3.87 Fe O3 B:No31127 4.48 interactive model: Iron binding site 5 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 2ji2. 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: C: Cys10, C: Val12, C: Cys13, C: Gly14, C: Asn15, C: Cys29, C: Cys30, D: Gly25, C: Hoh2050, conact list: Atom Atom Distance (A) Fe CB C:Cys10 3.19 Fe SG C:Cys10 2.29 Fe CA C:Cys10 4.62 Fe CB C:Val12 4.50 Fe C C:Val12 4.85 Fe N C:Cys13 3.75 Fe CB C:Cys13 3.36 Fe SG C:Cys13 2.32 Fe C C:Cys13 4.86 Fe CA C:Cys13 4.13 Fe N C:Gly14 4.91 Fe CB C:Asn15 4.89 Fe ND2 C:Asn15 4.20 Fe CG C:Asn15 4.89 Fe O C:Cys29 4.19 Fe CB C:Cys29 3.37 Fe SG C:Cys29 2.31 Fe C C:Cys29 3.73 Fe CA C:Cys29 4.11 Fe N C:Cys30 3.60 Fe CB C:Cys30 3.28 Fe SG C:Cys30 2.32 Fe CA C:Cys30 4.04 Fe N D:Gly25 4.35 Fe C D:Gly25 4.69 Fe CA D:Gly25 3.89 Fe O C:Hoh2050 4.98 interactive model: Iron binding site 6 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 2ji2. 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: C: His49, C: His69, C: His75, C: Cys116, C: Ile118, C: His119, C: No31127, conact list: Atom Atom Distance (A) Fe NE2 C:His49 2.21 Fe ND1 C:His49 4.26 Fe CD2 C:His49 3.26 Fe CE1 C:His49 3.11 Fe CG C:His49 4.37 Fe NE2 C:His69 2.20 Fe ND1 C:His69 4.27 Fe CD2 C:His69 3.23 Fe CE1 C:His69 3.13 Fe CG C:His69 4.35 Fe NE2 C:His75 2.39 Fe ND1 C:His75 4.46 Fe CD2 C:His75 3.37 Fe CE1 C:His75 3.33 Fe CG C:His75 4.52 Fe CB C:Cys116 3.61 Fe SG C:Cys116 2.46 Fe CA C:Cys116 4.98 Fe CB C:Ile118 4.86 Fe NE2 C:His119 4.19 Fe N C:His119 4.20 Fe CB C:His119 3.59 Fe ND1 C:His119 2.15 Fe CD2 C:His119 4.29 Fe CE1 C:His119 3.04 Fe CG C:His119 3.21 Fe CA C:His119 4.55 Fe O1 C:No31127 2.86 Fe O2 C:No31127 4.73 Fe N C:No31127 4.04 Fe O3 C:No31127 4.78 interactive model: Iron binding site 7 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 2ji2. 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: C: Gly25, D: Cys10, D: Val12, D: Cys13, D: Gly14, D: Asn15, D: Cys29, D: Cys30, conact list: Atom Atom Distance (A) Fe N C:Gly25 4.45 Fe C C:Gly25 4.68 Fe CA C:Gly25 3.94 Fe CB D:Cys10 3.19 Fe SG D:Cys10 2.22 Fe CA D:Cys10 4.62 Fe CB D:Val12 4.48 Fe C D:Val12 4.77 Fe N D:Cys13 3.73 Fe CB D:Cys13 3.40 Fe SG D:Cys13 2.34 Fe C D:Cys13 4.87 Fe CA D:Cys13 4.14 Fe N D:Gly14 4.92 Fe CB D:Asn15 4.87 Fe ND2 D:Asn15 4.30 Fe CG D:Asn15 4.89 Fe O D:Cys29 4.05 Fe CB D:Cys29 3.32 Fe SG D:Cys29 2.29 Fe C D:Cys29 3.66 Fe CA D:Cys29 4.05 Fe N D:Cys30 3.60 Fe CB D:Cys30 3.29 Fe SG D:Cys30 2.28 Fe CA D:Cys30 4.04 interactive model: Iron binding site 8 out of 8 in 2ji2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 2ji2. 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: D: His49, D: His69, D: His75, D: Cys116, D: Ile118, D: His119, D: No31127, conact list: Atom Atom Distance (A) Fe NE2 D:His49 2.21 Fe ND1 D:His49 4.28 Fe CD2 D:His49 3.18 Fe CE1 D:His49 3.17 Fe CG D:His49 4.32 Fe NE2 D:His69 2.15 Fe ND1 D:His69 4.23 Fe CD2 D:His69 3.18 Fe CE1 D:His69 3.09 Fe CG D:His69 4.30 Fe NE2 D:His75 2.24 Fe ND1 D:His75 4.27 Fe CD2 D:His75 3.27 Fe CE1 D:His75 3.12 Fe CG D:His75 4.37 Fe CB D:Cys116 3.60 Fe SG D:Cys116 2.45 Fe CA D:Cys116 4.98 Fe CB D:Ile118 4.84 Fe NE2 D:His119 4.18 Fe N D:His119 4.27 Fe CB D:His119 3.65 Fe ND1 D:His119 2.17 Fe CD2 D:His119 4.30 Fe CE1 D:His119 3.02 Fe CG D:His119 3.23 Fe CA D:His119 4.62 Fe O1 D:No31127 4.65 Fe O2 D:No31127 4.61 Fe N D:No31127 3.91 Fe O3 D:No31127 2.71 interactive model: