Iron in the structure of The X-Ray Structure of Iron Superoxide Dismutase From Pseudoalteromonas Haloplanktis (Crystal Form II) (pdb 3ljf)

The binding sites of Iron atom in the structure of The X-Ray Structure of Iron Superoxide Dismutase From Pseudoalteromonas Haloplanktis (Crystal Form II) (pdb code 3ljf). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3ljf structure was solved by A.MERLINO, I.RUSSO KRAUSS, B.ROSSI, M.CONTE, A.VERGARA, F.SICA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-2.1 Space group P1211 a (A) 50.476 b (A) 103.785 c (A) 90.251 alpha (°) 90.00 beta (°) 103.81 gamma (°) 90.00 Rfactor (%) 19.2 Rfree (%) 24.8 Iron Binding Sites: Iron binding site 1 out of 4 in 3ljf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3ljf. 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: His26, A: His73, A: Trp122, A: Asp157, A: Trp159, A: His161, A: Ala162, A: Hoh5004, conact list: Atom Atom Distance (A) Fe NE2 A:His26 2.05 Fe ND1 A:His26 4.10 Fe CD2 A:His26 3.20 Fe CE1 A:His26 2.89 Fe CG A:His26 4.26 Fe NE2 A:His73 2.01 Fe ND1 A:His73 4.11 Fe CD2 A:His73 3.04 Fe CE1 A:His73 2.96 Fe CG A:His73 4.16 Fe CZ2 A:Trp122 4.45 Fe CH2 A:Trp122 4.37 Fe CB A:Asp157 4.24 Fe OD2 A:Asp157 1.87 Fe OD1 A:Asp157 3.58 Fe CG A:Asp157 3.04 Fe CB A:Trp159 4.42 Fe CG A:Trp159 4.68 Fe NE2 A:His161 2.21 Fe ND1 A:His161 4.39 Fe CD2 A:His161 3.19 Fe CE1 A:His161 3.27 Fe CG A:His161 4.38 Fe CB A:Ala162 4.90 Fe O A:Hoh5004 2.20 interactive model: Iron binding site 2 out of 4 in 3ljf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3ljf. 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: His26, C: His73, C: Trp122, C: Asp157, C: Trp159, C: His161, C: Ala162, C: Hoh5006, conact list: Atom Atom Distance (A) Fe NE2 C:His26 2.18 Fe ND1 C:His26 4.25 Fe CD2 C:His26 3.31 Fe CE1 C:His26 3.05 Fe CG C:His26 4.39 Fe NE2 C:His73 2.06 Fe ND1 C:His73 4.19 Fe CD2 C:His73 2.99 Fe CE1 C:His73 3.10 Fe CG C:His73 4.16 Fe CZ2 C:Trp122 4.63 Fe CH2 C:Trp122 4.47 Fe CB C:Asp157 4.34 Fe OD2 C:Asp157 1.96 Fe OD1 C:Asp157 3.62 Fe CG C:Asp157 3.11 Fe CB C:Trp159 4.40 Fe CG C:Trp159 4.66 Fe NE2 C:His161 2.02 Fe ND1 C:His161 4.16 Fe CD2 C:His161 3.09 Fe CE1 C:His161 3.00 Fe CG C:His161 4.22 Fe CB C:Ala162 4.91 Fe O C:Hoh5006 2.39 interactive model: Iron binding site 3 out of 4 in 3ljf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3ljf. 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: His26, B: His73, B: Trp122, B: Asp157, B: Trp159, B: His161, B: Ala162, B: Hoh5005, conact list: Atom Atom Distance (A) Fe NE2 B:His26 2.17 Fe ND1 B:His26 4.25 Fe CD2 B:His26 3.20 Fe CE1 B:His26 3.06 Fe CG B:His26 4.32 Fe NE2 B:His73 2.13 Fe ND1 B:His73 4.29 Fe CD2 B:His73 3.05 Fe CE1 B:His73 3.20 Fe CG B:His73 4.23 Fe CZ2 B:Trp122 4.64 Fe CH2 B:Trp122 4.44 Fe CB B:Asp157 4.38 Fe OD2 B:Asp157 2.02 Fe OD1 B:Asp157 3.61 Fe CG B:Asp157 3.14 Fe CB B:Trp159 4.47 Fe CG B:Trp159 4.78 Fe NE2 B:His161 2.03 Fe ND1 B:His161 4.22 Fe CD2 B:His161 2.99 Fe CE1 B:His161 3.11 Fe CG B:His161 4.18 Fe CB B:Ala162 4.85 Fe O B:Hoh5005 2.08 interactive model: Iron binding site 4 out of 4 in 3ljf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3ljf. 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: His26, D: His73, D: Trp122, D: Asp157, D: Trp159, D: His161, D: Ala162, D: Hoh1699, conact list: Atom Atom Distance (A) Fe NE2 D:His26 2.12 Fe ND1 D:His26 4.21 Fe CD2 D:His26 3.16 Fe CE1 D:His26 3.04 Fe CG D:His26 4.28 Fe NE2 D:His73 2.08 Fe ND1 D:His73 4.26 Fe CD2 D:His73 2.97 Fe CE1 D:His73 3.16 Fe CG D:His73 4.18 Fe CZ2 D:Trp122 4.62 Fe CH2 D:Trp122 4.45 Fe CB D:Asp157 4.33 Fe OD2 D:Asp157 1.95 Fe OD1 D:Asp157 3.57 Fe CG D:Asp157 3.08 Fe CB D:Trp159 4.50 Fe CG D:Trp159 4.77 Fe NE2 D:His161 2.14 Fe ND1 D:His161 4.33 Fe CD2 D:His161 3.06 Fe CE1 D:His161 3.23 Fe CG D:His161 4.27 Fe CB D:Ala162 4.91 Fe O D:Hoh1699 2.19 interactive model: