Iron in the structure of Crystal Structure of Isph:Pp Complex (pdb 3kel)

The binding sites of Iron atom in the structure of Crystal Structure of Isph:Pp Complex (pdb code 3kel). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3kel 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) 10.0-1.8 Space group P212121 a (A) 71.207 b (A) 80.740 c (A) 111.350 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.1 Rfree (%) 27.8 Iron Binding Sites: Iron binding site 1 out of 6 in 3kel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3kel. 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: F3s997, A: Hoh321, A: Hoh354, conact list: Atom Atom Distance (A) Fe SG A:Cys12 4.87 Fe SG A:Cys96 4.99 Fe CD1 A:Leu98 4.82 Fe O A:Thr167 4.94 Fe CB A:Thr167 4.57 Fe OG1 A:Thr167 4.50 Fe CB A:Cys197 3.18 Fe SG A:Cys197 2.28 Fe CA A:Cys197 4.62 Fe CB A:Ala199 4.33 Fe OG1 A:Thr200 4.55 Fe S1 A:F3s997 2.26 Fe FE1 A:F3s997 0.00 Fe FE3 A:F3s997 2.82 Fe S4 A:F3s997 4.04 Fe S2 A:F3s997 2.27 Fe FE4 A:F3s997 2.88 Fe S3 A:F3s997 2.22 Fe O A:Hoh321 4.71 Fe O A:Hoh354 3.70 interactive model: Iron binding site 2 out of 6 in 3kel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3kel. 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: Val15, A: Cys96, A: Cys197, A: Ala199, A: Ala268, A: F3s997, A: Hoh354, A: Hoh443, conact list: Atom Atom Distance (A) Fe CB A:Cys12 3.26 Fe SG A:Cys12 2.25 Fe C A:Cys12 4.89 Fe CA A:Cys12 4.63 Fe N A:Gly14 4.30 Fe C A:Gly14 4.78 Fe CA A:Gly14 4.43 Fe N A:Val15 4.29 Fe CG2 A:Val15 4.36 Fe SG A:Cys96 4.95 Fe SG A:Cys197 4.79 Fe CB A:Ala199 4.66 Fe CB A:Ala268 4.34 Fe S1 A:F3s997 2.31 Fe FE1 A:F3s997 2.82 Fe FE3 A:F3s997 0.00 Fe S4 A:F3s997 2.28 Fe S2 A:F3s997 4.21 Fe FE4 A:F3s997 3.01 Fe S3 A:F3s997 2.31 Fe O A:Hoh354 4.12 Fe O A:Hoh443 4.38 interactive model: Iron binding site 3 out of 6 in 3kel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3kel. 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: F3s997, A: Hoh354, A: Hoh421, conact list: Atom Atom Distance (A) Fe SG A:Cys12 4.89 Fe N A:Gly14 4.51 Fe CA A:Gly14 4.16 Fe CB A:Cys96 3.03 Fe SG A:Cys96 2.24 Fe CA A:Cys96 4.48 Fe N A:Leu98 4.93 Fe CB A:Leu98 4.23 Fe CD1 A:Leu98 4.56 Fe CG A:Leu98 4.66 Fe SG A:Cys197 4.96 Fe S1 A:F3s997 4.28 Fe FE1 A:F3s997 2.88 Fe FE3 A:F3s997 3.01 Fe S4 A:F3s997 2.29 Fe S2 A:F3s997 2.32 Fe FE4 A:F3s997 0.00 Fe S3 A:F3s997 2.21 Fe O A:Hoh354 4.33 Fe O A:Hoh421 4.08 interactive model: Iron binding site 4 out of 6 in 3kel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3kel. 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: F3s997, B: Hoh328, B: Hoh356, conact list: Atom Atom Distance (A) Fe SG B:Cys12 4.84 Fe SG B:Cys96 4.99 Fe CD1 B:Leu98 4.61 Fe O B:Thr167 5.00 Fe CB B:Thr167 4.56 Fe OG1 B:Thr167 4.55 Fe CB B:Cys197 3.13 Fe SG B:Cys197 2.28 Fe CA B:Cys197 4.59 Fe CB B:Ala199 4.28 Fe OG1 B:Thr200 4.59 Fe S1 B:F3s997 2.26 Fe FE1 B:F3s997 0.00 Fe FE3 B:F3s997 2.83 Fe S4 B:F3s997 4.06 Fe S2 B:F3s997 2.27 Fe FE4 B:F3s997 2.89 Fe S3 B:F3s997 2.22 Fe O B:Hoh328 4.64 Fe O B:Hoh356 3.90 interactive model: Iron binding site 5 out of 6 in 3kel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 3kel. 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: Val15, B: Cys96, B: Cys197, B: Ala199, B: Ala268, B: F3s997, B: Hoh328, B: Hoh356, B: Hoh428, conact list: Atom Atom Distance (A) Fe CB B:Cys12 3.27 Fe SG B:Cys12 2.25 Fe C B:Cys12 4.93 Fe CA B:Cys12 4.64 Fe N B:Gly14 4.35 Fe C B:Gly14 4.88 Fe CA B:Gly14 4.48 Fe N B:Val15 4.34 Fe CG2 B:Val15 4.36 Fe SG B:Cys96 4.96 Fe SG B:Cys197 4.80 Fe CB B:Ala199 4.64 Fe CB B:Ala268 4.27 Fe S1 B:F3s997 2.31 Fe FE1 B:F3s997 2.83 Fe FE3 B:F3s997 0.00 Fe S4 B:F3s997 2.28 Fe S2 B:F3s997 4.20 Fe FE4 B:F3s997 3.01 Fe S3 B:F3s997 2.32 Fe O B:Hoh328 4.96 Fe O B:Hoh356 4.36 Fe O B:Hoh428 4.12 interactive model: Iron binding site 6 out of 6 in 3kel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 3kel. 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: F3s997, B: Hoh356, B: Hoh437, conact list: Atom Atom Distance (A) Fe SG B:Cys12 4.86 Fe N B:Gly14 4.48 Fe CA B:Gly14 4.16 Fe CB B:Cys96 3.02 Fe SG B:Cys96 2.25 Fe CA B:Cys96 4.48 Fe N B:Leu98 4.92 Fe CB B:Leu98 4.18 Fe CD1 B:Leu98 4.46 Fe CG B:Leu98 4.51 Fe SG B:Cys197 5.00 Fe S1 B:F3s997 4.27 Fe FE1 B:F3s997 2.89 Fe FE3 B:F3s997 3.01 Fe S4 B:F3s997 2.29 Fe S2 B:F3s997 2.32 Fe FE4 B:F3s997 0.00 Fe S3 B:F3s997 2.20 Fe O B:Hoh356 4.38 Fe O B:Hoh437 3.95 interactive model: