Iron in the structure of Structure and Properties of C20S Fdi Mutant (pdb 1frx)

The binding sites of Iron atom in the structure of Structure and Properties of C20S Fdi Mutant (pdb code 1frx). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1frx structure was solved by C.D.STOUT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.5 Space group P41212 a (A) 55.250 b (A) 55.250 c (A) 95.450 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.9 Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1frx. 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: Phe2, A: Cys24, A: Ile34, A: Cys39, A: Ile40, A: Asp41, A: Cys42, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe CB A:Phe2 4.69 Fe CD1 A:Phe2 4.67 Fe CG A:Phe2 4.96 Fe CB A:Cys24 4.51 Fe SG A:Cys24 4.31 Fe CG2 A:Ile34 4.73 Fe CB A:Cys39 3.37 Fe SG A:Cys39 2.35 Fe C A:Cys39 4.38 Fe CA A:Cys39 3.79 Fe N A:Ile40 4.15 Fe C A:Ile40 4.96 Fe N A:Asp41 4.08 Fe CA A:Asp41 4.50 Fe N A:Cys42 4.61 Fe SG A:Cys42 4.72 Fe SG A:Cys45 4.66 Fe S1 A:Sf4107 3.71 Fe FE1 A:Sf4107 0.00 Fe FE3 A:Sf4107 2.52 Fe S4 A:Sf4107 2.26 Fe FE2 A:Sf4107 2.52 Fe S2 A:Sf4107 2.28 Fe FE4 A:Sf4107 2.45 Fe S3 A:Sf4107 2.27 interactive model: Iron binding site 2 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1frx. 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: Ser20, A: Pro21, A: Cys24, A: Cys39, A: Asp41, A: Cys42, A: Ala43, A: Leu44, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe OG A:Ser20 4.25 Fe CD A:Pro21 4.39 Fe CG A:Pro21 4.80 Fe SG A:Cys24 4.89 Fe SG A:Cys39 4.60 Fe N A:Asp41 4.83 Fe C A:Asp41 4.77 Fe N A:Cys42 3.79 Fe CB A:Cys42 3.62 Fe SG A:Cys42 2.34 Fe C A:Cys42 4.44 Fe CA A:Cys42 4.14 Fe N A:Ala43 4.15 Fe N A:Leu44 4.51 Fe N A:Cys45 4.98 Fe SG A:Cys45 4.51 Fe S1 A:Sf4107 2.25 Fe FE1 A:Sf4107 2.52 Fe FE3 A:Sf4107 2.58 Fe S4 A:Sf4107 2.28 Fe FE2 A:Sf4107 0.00 Fe S2 A:Sf4107 3.91 Fe FE4 A:Sf4107 2.68 Fe S3 A:Sf4107 2.27 interactive model: Iron binding site 3 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1frx. 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: Phe2, A: Ser20, A: Cys24, A: Phe25, A: Ile34, A: Cys39, A: Cys42, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe CB A:Phe2 4.58 Fe CG A:Phe2 4.77 Fe OG A:Ser20 4.73 Fe SG A:Cys24 4.65 Fe CE2 A:Phe25 4.40 Fe CZ A:Phe25 4.36 Fe CD1 A:Ile34 4.68 Fe SG A:Cys39 4.58 Fe SG A:Cys42 4.60 Fe N A:Cys45 4.25 Fe CB A:Cys45 3.38 Fe SG A:Cys45 2.34 Fe CA A:Cys45 4.43 Fe S1 A:Sf4107 2.27 Fe FE1 A:Sf4107 2.52 Fe FE3 A:Sf4107 0.00 Fe S4 A:Sf4107 2.26 Fe FE2 A:Sf4107 2.58 Fe S2 A:Sf4107 2.28 Fe FE4 A:Sf4107 2.53 Fe S3 A:Sf4107 3.83 interactive model: Iron binding site 4 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1frx. 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: Ser20, A: Pro21, A: Val22, A: Cys24, A: Phe25, A: Cys39, A: Cys42, A: Cys45, A: Sf4107, conact list: Atom Atom Distance (A) Fe CB A:Ser20 3.88 Fe OG A:Ser20 2.71 Fe CA A:Ser20 4.68 Fe CD A:Pro21 4.92 Fe CG2 A:Val22 4.51 Fe N A:Cys24 4.99 Fe CB A:Cys24 3.42 Fe SG A:Cys24 2.34 Fe CA A:Cys24 4.75 Fe CE2 A:Phe25 4.05 Fe CD2 A:Phe25 4.64 Fe CZ A:Phe25 4.69 Fe CB A:Cys39 4.95 Fe SG A:Cys39 4.58 Fe CA A:Cys39 4.96 Fe SG A:Cys42 4.80 Fe SG A:Cys45 4.71 Fe S1 A:Sf4107 2.31 Fe FE1 A:Sf4107 2.45 Fe FE3 A:Sf4107 2.53 Fe S4 A:Sf4107 3.81 Fe FE2 A:Sf4107 2.68 Fe S2 A:Sf4107 2.25 Fe FE4 A:Sf4107 0.00 Fe S3 A:Sf4107 2.35 interactive model: Iron binding site 5 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 1frx. 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: Cys8, A: Thr14, A: Asp15, A: Cys16, A: Leu32, A: Cys49, A: Ile54, A: F3s108, conact list: Atom Atom Distance (A) Fe SG A:Cys8 4.58 Fe N A:Thr14 4.11 Fe C A:Thr14 4.61 Fe CA A:Thr14 4.17 Fe N A:Asp15 4.68 Fe N A:Cys16 4.14 Fe CB A:Cys16 3.42 Fe SG A:Cys16 2.31 Fe CA A:Cys16 4.41 Fe CB A:Leu32 4.89 Fe CD2 A:Leu32 4.66 Fe CB A:Cys49 4.96 Fe SG A:Cys49 4.61 Fe CD1 A:Ile54 4.75 Fe S1 A:F3s108 2.31 Fe FE1 A:F3s108 0.00 Fe FE3 A:F3s108 2.48 Fe S4 A:F3s108 3.83 Fe S2 A:F3s108 2.25 Fe FE4 A:F3s108 2.52 Fe S3 A:F3s108 2.27 interactive model: Iron binding site 6 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 1frx. 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: Val4, A: Cys8, A: Lys12, A: Tyr13, A: Thr14, A: Cys16, A: Leu32, A: Cys49, A: F3s108, conact list: Atom Atom Distance (A) Fe CG1 A:Val4 4.53 Fe O A:Cys8 4.71 Fe CB A:Cys8 3.22 Fe SG A:Cys8 2.29 Fe C A:Cys8 4.82 Fe CA A:Cys8 4.01 Fe N A:Lys12 4.51 Fe C A:Lys12 4.76 Fe CA A:Lys12 4.17 Fe N A:Tyr13 4.40 Fe N A:Thr14 4.86 Fe SG A:Cys16 4.67 Fe CB A:Leu32 4.64 Fe SG A:Cys49 4.57 Fe S1 A:F3s108 2.27 Fe FE1 A:F3s108 2.48 Fe FE3 A:F3s108 0.00 Fe S4 A:F3s108 2.29 Fe S2 A:F3s108 3.77 Fe FE4 A:F3s108 2.60 Fe S3 A:F3s108 2.27 interactive model: Iron binding site 7 out of 7 in 1frx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 1frx. 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: Cys8, A: Tyr13, A: Cys16, A: Cys49, A: Pro50, A: Ala51, A: Ala53, A: F3s108, conact list: Atom Atom Distance (A) Fe CB A:Cys8 4.86 Fe SG A:Cys8 4.69 Fe CB A:Tyr13 4.87 Fe CD2 A:Tyr13 4.70 Fe CB A:Cys16 4.90 Fe SG A:Cys16 4.53 Fe N A:Cys49 4.98 Fe CB A:Cys49 3.25 Fe SG A:Cys49 2.30 Fe C A:Cys49 4.42 Fe CA A:Cys49 3.72 Fe N A:Pro50 4.54 Fe CD A:Pro50 4.26 Fe N A:Ala51 4.67 Fe CB A:Ala51 4.47 Fe CB A:Ala53 4.80 Fe S1 A:F3s108 3.88 Fe FE1 A:F3s108 2.52 Fe FE3 A:F3s108 2.60 Fe S4 A:F3s108 2.27 Fe S2 A:F3s108 2.27 Fe FE4 A:F3s108 0.00 Fe S3 A:F3s108 2.27 interactive model: