Iron in the structure of Crystal Structure of Human Myo-Inositol Oxygenase (Miox) (pdb 2ibn)

The binding sites of Iron atom in the structure of Crystal Structure of Human Myo-Inositol Oxygenase (Miox) (pdb code 2ibn). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2ibn structure was solved by B.M.HALLBERG, R.D.BUSAM, C.ARROWSMITH, H.BERGLUND, R.COLLINS, A.EDWARDS, M.EHN, S.FLODIN, A.FLORES, S.GRASLUND, M.HAMMARSTROM, M.HOGBOM, L.HOLMBERG-SCHIAVONE, I.JOHANSSON, T.KARLBERG, T.KOTENYOVA, P.NILSSON-EHLE, P.NORDLUND, T.NYMAN, D.OGG, J.SAGEMARK, P.STENMARK, M.SUNDSTROM, J.UPPENBERG, S.VAN DENBERG, J.WEIGELT, A.G.THORSELL, C.PERSSON, STRUCTURAL GENOMICSCONSORTIUM (SGC), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.3-1.5 Space group C121 a (A) 119.715 b (A) 55.861 c (A) 111.516 alpha (°) 90.00 beta (°) 116.72 gamma (°) 90.00 Rfactor (%) 20.6 Rfree (%) 24.8 Iron Binding Sites: Iron binding site 1 out of 4 in 2ibn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2ibn. 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: His98, A: Thr102, A: His123, A: Asp124, A: Lys127, A: His220, A: Asp253, A: Fe704, A: I1n710, A: Hoh737, A: Hoh804, A: Hoh812, A: Hoh965, conact list: Atom Atom Distance (A) Fe NE2 A:His98 2.05 Fe ND1 A:His98 4.12 Fe CD2 A:His98 3.03 Fe CE1 A:His98 3.01 Fe CG A:His98 4.16 Fe OG1 A:Thr102 4.88 Fe NE2 A:His123 2.13 Fe ND1 A:His123 4.17 Fe CD2 A:His123 3.20 Fe CE1 A:His123 3.01 Fe CG A:His123 4.29 Fe CB A:Asp124 4.26 Fe OD2 A:Asp124 2.26 Fe OD1 A:Asp124 3.50 Fe CG A:Asp124 3.12 Fe NZ A:Lys127 4.60 Fe NE2 A:His220 4.81 Fe CD2 A:His220 4.99 Fe O A:Asp253 4.92 Fe CB A:Asp253 4.44 Fe OD2 A:Asp253 3.34 Fe OD1 A:Asp253 2.09 Fe CG A:Asp253 3.05 Fe CA A:Asp253 4.83 Fe FE A:Fe704 3.72 Fe C1 A:I1n710 4.62 Fe O1 A:I1n710 3.75 Fe O A:Hoh737 2.29 Fe O A:Hoh804 3.76 Fe O A:Hoh812 2.21 Fe O A:Hoh965 4.01 interactive model: Iron binding site 2 out of 4 in 2ibn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2ibn. 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: His123, A: Asp124, A: Lys127, A: His194, A: Asp195, A: His220, A: Ser221, A: Asp253, A: Fe703, A: I1n710, A: Hoh737, A: Hoh812, conact list: Atom Atom Distance (A) Fe O A:His123 4.83 Fe NE2 A:His123 4.24 Fe CD2 A:His123 4.02 Fe CB A:Asp124 4.39 Fe OD2 A:Asp124 3.28 Fe OD1 A:Asp124 2.04 Fe CG A:Asp124 3.02 Fe CA A:Asp124 4.75 Fe CE A:Lys127 4.20 Fe NZ A:Lys127 4.05 Fe NE2 A:His194 2.32 Fe ND1 A:His194 4.36 Fe CD2 A:His194 3.22 Fe CE1 A:His194 3.30 Fe CG A:His194 4.34 Fe OD1 A:Asp195 4.59 Fe NE2 A:His220 2.27 Fe ND1 A:His220 4.39 Fe CD2 A:His220 3.13 Fe CE1 A:His220 3.34 Fe CG A:His220 4.33 Fe OG A:Ser221 3.74 Fe OD2 A:Asp253 4.39 Fe FE A:Fe703 3.72 Fe C6 A:I1n710 2.96 Fe C5 A:I1n710 4.38 Fe O2 A:I1n710 4.62 Fe C1 A:I1n710 2.69 Fe O1 A:I1n710 1.93 Fe O6 A:I1n710 2.31 Fe C2 A:I1n710 4.17 Fe O A:Hoh737 4.10 Fe O A:Hoh812 1.99 interactive model: Iron binding site 3 out of 4 in 2ibn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2ibn. 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: His98, B: Thr102, B: His123, B: Asp124, B: Lys127, B: His220, B: Asp253, B: Fe706, B: I1n709, B: Hoh782, B: Hoh807, B: Hoh949, B: Hoh969, conact list: Atom Atom Distance (A) Fe NE2 B:His98 2.07 Fe ND1 B:His98 4.17 Fe CD2 B:His98 2.94 Fe CE1 B:His98 3.13 Fe CG B:His98 4.12 Fe OG1 B:Thr102 4.83 Fe NE2 B:His123 2.06 Fe ND1 B:His123 4.00 Fe CD2 B:His123 3.21 Fe CE1 B:His123 2.80 Fe CG B:His123 4.21 Fe CB B:Asp124 4.28 Fe OD2 B:Asp124 2.33 Fe OD1 B:Asp124 3.49 Fe CG B:Asp124 3.14 Fe NZ B:Lys127 4.75 Fe NE2 B:His220 4.97 Fe CB B:Asp253 4.42 Fe OD2 B:Asp253 3.38 Fe C B:Asp253 4.95 Fe OD1 B:Asp253 2.08 Fe CG B:Asp253 3.06 Fe CA B:Asp253 4.80 Fe FE B:Fe706 3.80 Fe C1 B:I1n709 4.68 Fe O1 B:I1n709 3.77 Fe O B:Hoh782 2.20 Fe O B:Hoh807 2.19 Fe O B:Hoh949 3.97 Fe O B:Hoh969 4.37 interactive model: Iron binding site 4 out of 4 in 2ibn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2ibn. 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: His123, B: Asp124, B: Lys127, B: His194, B: Asp195, B: His220, B: Ser221, B: Asp253, B: Fe705, B: I1n709, B: Hoh782, B: Hoh807, conact list: Atom Atom Distance (A) Fe O B:His123 4.74 Fe NE2 B:His123 4.15 Fe CD2 B:His123 4.00 Fe CB B:Asp124 4.38 Fe OD2 B:Asp124 3.35 Fe OD1 B:Asp124 2.11 Fe CG B:Asp124 3.06 Fe CA B:Asp124 4.77 Fe CE B:Lys127 4.24 Fe NZ B:Lys127 4.15 Fe NE2 B:His194 2.18 Fe ND1 B:His194 4.26 Fe CD2 B:His194 3.08 Fe CE1 B:His194 3.19 Fe CG B:His194 4.24 Fe OD1 B:Asp195 4.44 Fe NE2 B:His220 2.31 Fe ND1 B:His220 4.37 Fe CD2 B:His220 3.15 Fe CE1 B:His220 3.36 Fe CG B:His220 4.36 Fe CB B:Ser221 4.99 Fe OG B:Ser221 3.71 Fe OD2 B:Asp253 4.48 Fe FE B:Fe705 3.80 Fe C6 B:I1n709 2.97 Fe C5 B:I1n709 4.34 Fe O2 B:I1n709 4.61 Fe C1 B:I1n709 2.72 Fe O1 B:I1n709 2.02 Fe O6 B:I1n709 2.29 Fe C2 B:I1n709 4.18 Fe O B:Hoh782 4.09 Fe O B:Hoh807 2.25 interactive model: