Iron in the structure of Crystal Structure of Catechol 2,3-Dioxygenase (pdb 2wl9)

The binding sites of Iron atom in the structure of Crystal Structure of Catechol 2,3-Dioxygenase (pdb code 2wl9). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2wl9 structure was solved by H.J.CHO, K.J.KIM, B.S.KANG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 142.2-1.9 Space group P4 a (A) 102.562 b (A) 102.562 c (A) 142.132 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.055 Rfree (%) 17.602 Iron Binding Sites: Iron binding site 1 out of 4 in 2wl9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2wl9. 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: His149, A: His197, A: His212, A: Met214, A: His244, A: Asp247, A: Tyr253, A: Glu263, A: Hoh2078, conact list: Atom Atom Distance (A) Fe NE2 A:His149 2.45 Fe ND1 A:His149 4.48 Fe CD2 A:His149 3.52 Fe CE1 A:His149 3.29 Fe CG A:His149 4.62 Fe NE2 A:His197 4.39 Fe CE1 A:His197 4.79 Fe NE2 A:His212 2.50 Fe ND1 A:His212 4.40 Fe CD2 A:His212 3.57 Fe CE1 A:His212 3.24 Fe CG A:His212 4.59 Fe CB A:Met214 4.25 Fe CG A:Met214 4.78 Fe NE2 A:His244 4.66 Fe CD2 A:His244 4.68 Fe OD2 A:Asp247 4.85 Fe CE2 A:Tyr253 4.92 Fe CZ A:Tyr253 3.84 Fe CE1 A:Tyr253 4.13 Fe OH A:Tyr253 2.95 Fe OE1 A:Glu263 2.25 Fe CB A:Glu263 4.85 Fe OE2 A:Glu263 3.33 Fe CD A:Glu263 3.12 Fe CG A:Glu263 4.49 Fe O A:Hoh2078 2.47 interactive model: Iron binding site 2 out of 4 in 2wl9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2wl9. 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: His149, B: His197, B: His212, B: Met214, B: His244, B: Asp247, B: Tyr253, B: Glu263, B: Mbd1301, B: Hoh2064, conact list: Atom Atom Distance (A) Fe NE2 B:His149 2.56 Fe ND1 B:His149 4.58 Fe CD2 B:His149 3.62 Fe CE1 B:His149 3.40 Fe CG B:His149 4.72 Fe NE2 B:His197 4.69 Fe CE1 B:His197 4.47 Fe NE2 B:His212 2.46 Fe ND1 B:His212 4.35 Fe CD2 B:His212 3.56 Fe CE1 B:His212 3.17 Fe CG B:His212 4.57 Fe CB B:Met214 4.52 Fe CG B:Met214 4.80 Fe NE2 B:His244 4.67 Fe CD2 B:His244 4.78 Fe OD2 B:Asp247 4.98 Fe CE2 B:Tyr253 4.89 Fe CZ B:Tyr253 3.74 Fe CE1 B:Tyr253 3.99 Fe OH B:Tyr253 2.79 Fe OE1 B:Glu263 2.32 Fe CB B:Glu263 4.96 Fe OE2 B:Glu263 3.31 Fe CD B:Glu263 3.15 Fe CG B:Glu263 4.56 Fe OA2 B:Mbd1301 2.21 Fe CA2 B:Mbd1301 3.48 Fe CA3 B:Mbd1301 4.37 Fe CB3 B:Mbd1301 4.38 Fe CA1 B:Mbd1301 4.35 Fe OA1 B:Mbd1301 4.26 Fe O B:Hoh2064 2.50 interactive model: Iron binding site 3 out of 4 in 2wl9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2wl9. 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: C: His149, C: His197, C: His212, C: Met214, C: His244, C: Asp247, C: Tyr253, C: Glu263, C: Hoh2067, conact list: Atom Atom Distance (A) Fe NE2 C:His149 2.34 Fe ND1 C:His149 4.33 Fe CD2 C:His149 3.46 Fe CE1 C:His149 3.13 Fe CG C:His149 4.52 Fe NE2 C:His197 4.60 Fe CE1 C:His197 4.26 Fe NE2 C:His212 2.40 Fe ND1 C:His212 4.22 Fe CD2 C:His212 3.50 Fe CE1 C:His212 3.06 Fe CG C:His212 4.47 Fe CB C:Met214 4.45 Fe CG C:Met214 4.75 Fe NE2 C:His244 4.58 Fe CD2 C:His244 4.78 Fe OD2 C:Asp247 4.95 Fe CE2 C:Tyr253 4.96 Fe CZ C:Tyr253 3.83 Fe CE1 C:Tyr253 4.13 Fe OH C:Tyr253 2.83 Fe OE1 C:Glu263 2.31 Fe CB C:Glu263 4.97 Fe OE2 C:Glu263 3.48 Fe CD C:Glu263 3.24 Fe CG C:Glu263 4.61 Fe O C:Hoh2067 4.39 interactive model: Iron binding site 4 out of 4 in 2wl9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2wl9. 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: D: His149, D: His197, D: His212, D: Met214, D: His244, D: Asp247, D: Tyr253, D: Glu263, D: Mbd1303, D: Hoh2062, conact list: Atom Atom Distance (A) Fe NE2 D:His149 2.47 Fe ND1 D:His149 4.54 Fe CD2 D:His149 3.48 Fe CE1 D:His149 3.39 Fe CG D:His149 4.62 Fe NE2 D:His197 4.67 Fe CE1 D:His197 4.40 Fe NE2 D:His212 2.46 Fe ND1 D:His212 4.25 Fe CD2 D:His212 3.54 Fe CE1 D:His212 3.10 Fe CG D:His212 4.50 Fe CB D:Met214 4.30 Fe CG D:Met214 4.68 Fe NE2 D:His244 4.70 Fe CD2 D:His244 4.67 Fe OD2 D:Asp247 4.93 Fe CZ D:Tyr253 3.90 Fe CE1 D:Tyr253 4.17 Fe OH D:Tyr253 2.93 Fe OE1 D:Glu263 2.27 Fe CB D:Glu263 4.97 Fe OE2 D:Glu263 3.28 Fe CD D:Glu263 3.14 Fe CG D:Glu263 4.57 Fe OA2 D:Mbd1303 2.61 Fe CA2 D:Mbd1303 3.88 Fe CA3 D:Mbd1303 4.71 Fe CB3 D:Mbd1303 4.62 Fe CA1 D:Mbd1303 4.73 Fe OA1 D:Mbd1303 4.51 Fe O D:Hoh2062 2.43 interactive model: