Iron in the structure of Spore Photoproduct Lyase C140A Mutant (pdb 4fhe)

The binding sites of Iron atom in the structure of Spore Photoproduct Lyase C140A Mutant (pdb code 4fhe). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 4fhe structure was solved by A.BENJDIA, K.HEIL, T.R.M.BARENDS, T.CARELL, I.SCHLICHTING, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 43.2-2.0 Space group P212121 a (A) 54.020 b (A) 63.030 c (A) 143.620 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.1 Rfree (%) 25.6 Iron Binding Sites: Iron binding site 1 out of 4 in 4fhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 4fhe. 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: Cys90, A: Gly92, A: Cys94, A: Cys97, A: Asp143, A: Sf4401, A: Eem407, conact list: Atom Atom Distance (A) Fe CB A:Cys90 3.14 Fe SG A:Cys90 2.34 Fe CA A:Cys90 4.59 Fe O A:Gly92 4.71 Fe N A:Gly92 4.34 Fe C A:Gly92 4.61 Fe CA A:Gly92 4.24 Fe SG A:Cys94 4.76 Fe SG A:Cys97 4.76 Fe CB A:Asp143 4.70 Fe S1 A:Sf4401 3.86 Fe FE1 A:Sf4401 0.00 Fe FE3 A:Sf4401 2.69 Fe S4 A:Sf4401 2.30 Fe FE2 A:Sf4401 2.70 Fe S2 A:Sf4401 2.30 Fe FE4 A:Sf4401 2.70 Fe S3 A:Sf4401 2.31 Fe N A:Eem407 3.73 Fe O A:Eem407 4.83 interactive model: Iron binding site 2 out of 4 in 4fhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 4fhe. 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: Cys90, A: Cys94, A: Cys97, A: Lys174, A: Thr209, A: Sf4401, A: Eem407, conact list: Atom Atom Distance (A) Fe SG A:Cys90 4.87 Fe N A:Cys94 4.02 Fe CB A:Cys94 2.99 Fe SG A:Cys94 2.25 Fe CA A:Cys94 4.11 Fe CB A:Cys97 4.71 Fe SG A:Cys97 4.65 Fe CE A:Lys174 4.39 Fe CD A:Lys174 4.30 Fe NZ A:Lys174 3.73 Fe CG2 A:Thr209 4.64 Fe S1 A:Sf4401 2.30 Fe FE1 A:Sf4401 2.70 Fe FE3 A:Sf4401 2.74 Fe S4 A:Sf4401 2.30 Fe FE2 A:Sf4401 0.00 Fe S2 A:Sf4401 3.89 Fe FE4 A:Sf4401 2.70 Fe S3 A:Sf4401 2.30 Fe N A:Eem407 4.77 Fe O A:Eem407 4.20 interactive model: Iron binding site 3 out of 4 in 4fhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 4fhe. 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: Cys90, A: Cys94, A: Cys97, A: Asp143, A: Lys174, A: Sf4401, A: Eem407, conact list: Atom Atom Distance (A) Fe SG A:Cys90 4.60 Fe SG A:Cys94 4.75 Fe SG A:Cys97 4.89 Fe CB A:Asp143 4.99 Fe OD1 A:Asp143 4.50 Fe CE A:Lys174 4.88 Fe CD A:Lys174 4.83 Fe NZ A:Lys174 3.75 Fe S1 A:Sf4401 2.30 Fe FE1 A:Sf4401 2.69 Fe FE3 A:Sf4401 0.00 Fe S4 A:Sf4401 2.30 Fe FE2 A:Sf4401 2.74 Fe S2 A:Sf4401 2.30 Fe FE4 A:Sf4401 2.77 Fe S3 A:Sf4401 3.94 Fe N A:Eem407 2.24 Fe CB A:Eem407 3.95 Fe C A:Eem407 3.09 Fe CG A:Eem407 3.71 Fe CA A:Eem407 3.14 Fe SE A:Eem407 3.62 Fe O A:Eem407 2.35 Fe CE A:Eem407 4.72 Fe OXT A:Eem407 4.27 interactive model: Iron binding site 4 out of 4 in 4fhe Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 4fhe. 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: Cys90, A: Cys94, A: Cys97, A: Leu99, A: Sf4401, A: Eem407, A: Hoh621, conact list: Atom Atom Distance (A) Fe CB A:Cys90 4.90 Fe SG A:Cys90 4.85 Fe CB A:Cys94 4.49 Fe SG A:Cys94 4.66 Fe CB A:Cys97 3.24 Fe SG A:Cys97 2.28 Fe CA A:Cys97 4.26 Fe CD1 A:Leu99 4.46 Fe CG A:Leu99 4.84 Fe S1 A:Sf4401 2.30 Fe FE1 A:Sf4401 2.70 Fe FE3 A:Sf4401 2.77 Fe S4 A:Sf4401 3.91 Fe FE2 A:Sf4401 2.70 Fe S2 A:Sf4401 2.30 Fe FE4 A:Sf4401 0.00 Fe S3 A:Sf4401 2.30 Fe N A:Eem407 4.62 Fe SE A:Eem407 4.72 Fe O A:Eem407 4.91 Fe CE A:Eem407 4.75 Fe O A:Hoh621 4.29 interactive model: