Iron in the structure of Crystal Structure of Isph:Intermediate-Complex (pdb 3ke9)

The binding sites of Iron atom in the structure of Crystal Structure of Isph:Intermediate-Complex (pdb code 3ke9). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3ke9 structure was solved by M.GROLL, T.GRAEWERT, I.SPAN, W.EISENREICH, A.BACHER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-1.9 Space group P212121 a (A) 69.610 b (A) 80.830 c (A) 112.690 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.4 Rfree (%) 24.8 Iron Binding Sites: Iron binding site 1 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3ke9. 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: Cys12, A: Gly14, A: Cys96, A: Leu98, A: Cys197, A: Sf4997, conact list: Atom Atom Distance (A) Fe SG A:Cys12 4.69 Fe N A:Gly14 4.31 Fe C A:Gly14 4.98 Fe CA A:Gly14 3.96 Fe CB A:Cys96 3.18 Fe SG A:Cys96 2.27 Fe CA A:Cys96 4.61 Fe CB A:Leu98 4.28 Fe CD2 A:Leu98 4.39 Fe SG A:Cys197 4.94 Fe S1 A:Sf4997 3.88 Fe FE1 A:Sf4997 0.00 Fe FE3 A:Sf4997 2.77 Fe S4 A:Sf4997 2.26 Fe FE2 A:Sf4997 2.69 Fe S2 A:Sf4997 2.22 Fe FE4 A:Sf4997 2.83 Fe S3 A:Sf4997 2.31 interactive model: Iron binding site 2 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3ke9. 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: Cys12, A: Ala13, A: Gly14, A: Val15, A: Cys96, A: Cys197, A: Ala199, A: Ala268, A: Sf4997, A: Ipe998, conact list: Atom Atom Distance (A) Fe CB A:Cys12 3.28 Fe SG A:Cys12 2.30 Fe C A:Cys12 4.83 Fe CA A:Cys12 4.62 Fe N A:Ala13 4.94 Fe N A:Gly14 4.11 Fe C A:Gly14 4.72 Fe CA A:Gly14 4.21 Fe N A:Val15 4.28 Fe CG2 A:Val15 4.56 Fe SG A:Cys96 4.69 Fe SG A:Cys197 4.77 Fe CB A:Ala199 4.55 Fe CB A:Ala268 4.54 Fe S1 A:Sf4997 2.22 Fe FE1 A:Sf4997 2.69 Fe FE3 A:Sf4997 2.74 Fe S4 A:Sf4997 2.19 Fe FE2 A:Sf4997 0.00 Fe S2 A:Sf4997 3.85 Fe FE4 A:Sf4997 2.82 Fe S3 A:Sf4997 2.19 Fe C1 A:Ipe998 4.21 Fe C2 A:Ipe998 4.44 Fe C3 A:Ipe998 4.90 interactive model: Iron binding site 3 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3ke9. 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: Cys12, A: Cys96, A: Leu98, A: Thr167, A: Cys197, A: Ala199, A: Thr200, A: Sf4997, A: Hoh602, conact list: Atom Atom Distance (A) Fe SG A:Cys12 4.82 Fe SG A:Cys96 4.90 Fe CD2 A:Leu98 4.57 Fe CB A:Thr167 4.77 Fe OG1 A:Thr167 4.78 Fe CB A:Cys197 3.10 Fe SG A:Cys197 2.28 Fe CA A:Cys197 4.55 Fe N A:Ala199 4.91 Fe CB A:Ala199 4.17 Fe OG1 A:Thr200 4.52 Fe S1 A:Sf4997 2.31 Fe FE1 A:Sf4997 2.77 Fe FE3 A:Sf4997 0.00 Fe S4 A:Sf4997 2.31 Fe FE2 A:Sf4997 2.74 Fe S2 A:Sf4997 2.29 Fe FE4 A:Sf4997 2.81 Fe S3 A:Sf4997 3.90 Fe O A:Hoh602 4.83 interactive model: Iron binding site 4 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3ke9. 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: Cys12, A: Cys96, A: Val99, A: Thr167, A: Thr168, A: Cys197, A: Sf4997, A: Ipe998, conact list: Atom Atom Distance (A) Fe SG A:Cys12 4.91 Fe CB A:Cys96 4.73 Fe SG A:Cys96 4.75 Fe CG2 A:Val99 4.85 Fe CB A:Thr167 4.73 Fe OG1 A:Thr167 3.92 Fe CG2 A:Thr168 4.44 Fe SG A:Cys197 4.65 Fe S1 A:Sf4997 2.37 Fe FE1 A:Sf4997 2.83 Fe FE3 A:Sf4997 2.81 Fe S4 A:Sf4997 3.95 Fe FE2 A:Sf4997 2.82 Fe S2 A:Sf4997 2.37 Fe FE4 A:Sf4997 0.00 Fe S3 A:Sf4997 2.41 Fe C1 A:Ipe998 3.70 Fe C2 A:Ipe998 2.89 Fe C5 A:Ipe998 3.02 Fe C4 A:Ipe998 3.59 Fe C3 A:Ipe998 2.84 interactive model: Iron binding site 5 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 3ke9. 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: Cys12, B: Gly14, B: Cys96, B: Leu98, B: Cys197, B: Sf4997, conact list: Atom Atom Distance (A) Fe SG B:Cys12 4.66 Fe N B:Gly14 4.27 Fe C B:Gly14 4.96 Fe CA B:Gly14 3.93 Fe CB B:Cys96 3.15 Fe SG B:Cys96 2.28 Fe CA B:Cys96 4.58 Fe N B:Leu98 4.98 Fe CB B:Leu98 4.21 Fe CD2 B:Leu98 4.14 Fe CG B:Leu98 4.85 Fe SG B:Cys197 4.93 Fe S1 B:Sf4997 3.90 Fe FE1 B:Sf4997 0.00 Fe FE3 B:Sf4997 2.76 Fe S4 B:Sf4997 2.27 Fe FE2 B:Sf4997 2.70 Fe S2 B:Sf4997 2.23 Fe FE4 B:Sf4997 2.84 Fe S3 B:Sf4997 2.32 interactive model: Iron binding site 6 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 3ke9. 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: Cys12, B: Ala13, B: Gly14, B: Val15, B: Cys96, B: Cys197, B: Ala199, B: Ala268, B: Sf4997, B: Ipe998, conact list: Atom Atom Distance (A) Fe CB B:Cys12 3.31 Fe SG B:Cys12 2.28 Fe C B:Cys12 4.85 Fe CA B:Cys12 4.65 Fe N B:Ala13 4.95 Fe N B:Gly14 4.09 Fe C B:Gly14 4.70 Fe CA B:Gly14 4.19 Fe N B:Val15 4.27 Fe CG2 B:Val15 4.38 Fe SG B:Cys96 4.71 Fe SG B:Cys197 4.75 Fe CB B:Ala199 4.57 Fe CB B:Ala268 4.49 Fe S1 B:Sf4997 2.22 Fe FE1 B:Sf4997 2.70 Fe FE3 B:Sf4997 2.74 Fe S4 B:Sf4997 2.19 Fe FE2 B:Sf4997 0.00 Fe S2 B:Sf4997 3.85 Fe FE4 B:Sf4997 2.82 Fe S3 B:Sf4997 2.19 Fe C1 B:Ipe998 4.21 Fe C2 B:Ipe998 4.46 Fe C3 B:Ipe998 4.85 interactive model: Iron binding site 7 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 3ke9. 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: Cys12, B: Cys96, B: Leu98, B: Thr167, B: Cys197, B: Ala199, B: Thr200, B: Sf4997, B: Hoh554, conact list: Atom Atom Distance (A) Fe SG B:Cys12 4.77 Fe SG B:Cys96 4.92 Fe CB B:Leu98 4.97 Fe CD2 B:Leu98 4.45 Fe CB B:Thr167 4.74 Fe OG1 B:Thr167 4.76 Fe CB B:Cys197 3.06 Fe SG B:Cys197 2.27 Fe CA B:Cys197 4.52 Fe N B:Ala199 4.92 Fe CB B:Ala199 4.16 Fe OG1 B:Thr200 4.58 Fe S1 B:Sf4997 2.31 Fe FE1 B:Sf4997 2.76 Fe FE3 B:Sf4997 0.00 Fe S4 B:Sf4997 2.31 Fe FE2 B:Sf4997 2.74 Fe S2 B:Sf4997 2.28 Fe FE4 B:Sf4997 2.80 Fe S3 B:Sf4997 3.91 Fe O B:Hoh554 4.77 interactive model: Iron binding site 8 out of 8 in 3ke9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 3ke9. 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: Cys12, B: Cys96, B: Val99, B: Thr167, B: Thr168, B: Cys197, B: Sf4997, B: Ipe998, conact list: Atom Atom Distance (A) Fe SG B:Cys12 4.92 Fe CB B:Cys96 4.66 Fe SG B:Cys96 4.75 Fe CG2 B:Val99 4.84 Fe CB B:Thr167 4.69 Fe OG1 B:Thr167 3.89 Fe CG2 B:Thr168 4.43 Fe SG B:Cys197 4.66 Fe S1 B:Sf4997 2.38 Fe FE1 B:Sf4997 2.84 Fe FE3 B:Sf4997 2.80 Fe S4 B:Sf4997 3.95 Fe FE2 B:Sf4997 2.82 Fe S2 B:Sf4997 2.37 Fe FE4 B:Sf4997 0.00 Fe S3 B:Sf4997 2.42 Fe C1 B:Ipe998 3.72 Fe C2 B:Ipe998 2.95 Fe C5 B:Ipe998 3.00 Fe C4 B:Ipe998 3.41 Fe C3 B:Ipe998 2.78 interactive model: