Iron in the structure of Crystal Structure of Catechol 2,3-Dioxygenase (pdb 2wl3)

The binding sites of Iron atom in the structure of Crystal Structure of Catechol 2,3-Dioxygenase (pdb code 2wl3). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2wl3 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) 29.2-2.2 Space group P4 a (A) 102.373 b (A) 102.373 c (A) 142.399 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.526 Rfree (%) 17.816 Iron Binding Sites: Iron binding site 1 out of 4 in 2wl3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2wl3. 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: Mse214, A: His244, A: Asp247, A: Tyr253, A: Glu263, A: Hoh2046, A: Hoh2070, A: Hoh2072, conact list: Atom Atom Distance (A) Fe NE2 A:His149 2.30 Fe ND1 A:His149 4.37 Fe CD2 A:His149 3.33 Fe CE1 A:His149 3.22 Fe CG A:His149 4.45 Fe NE2 A:His197 4.41 Fe CE1 A:His197 4.69 Fe NE2 A:His212 2.45 Fe ND1 A:His212 4.31 Fe CD2 A:His212 3.60 Fe CE1 A:His212 3.10 Fe CG A:His212 4.58 Fe CB A:Mse214 4.22 Fe CG A:Mse214 4.69 Fe NE2 A:His244 4.62 Fe CD2 A:His244 4.81 Fe OD2 A:Asp247 4.88 Fe CZ A:Tyr253 4.06 Fe CE1 A:Tyr253 4.45 Fe OH A:Tyr253 3.08 Fe OE1 A:Glu263 2.35 Fe OE2 A:Glu263 3.51 Fe CD A:Glu263 3.28 Fe CG A:Glu263 4.68 Fe O A:Hoh2046 2.34 Fe O A:Hoh2070 4.64 Fe O A:Hoh2072 2.73 interactive model: Iron binding site 2 out of 4 in 2wl3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2wl3. 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: Mse214, B: His244, B: Asp247, B: Tyr253, B: Glu263, B: Hoh2057, B: Hoh2059, conact list: Atom Atom Distance (A) Fe NE2 B:His149 2.27 Fe ND1 B:His149 4.26 Fe CD2 B:His149 3.40 Fe CE1 B:His149 3.07 Fe CG B:His149 4.45 Fe NE2 B:His197 4.80 Fe CE1 B:His197 4.36 Fe NE2 B:His212 2.38 Fe ND1 B:His212 4.26 Fe CD2 B:His212 3.46 Fe CE1 B:His212 3.10 Fe CG B:His212 4.46 Fe CB B:Mse214 4.44 Fe CG B:Mse214 4.72 Fe NE2 B:His244 4.52 Fe CD2 B:His244 4.76 Fe OD2 B:Asp247 4.86 Fe CZ B:Tyr253 4.02 Fe CE1 B:Tyr253 4.26 Fe OH B:Tyr253 3.08 Fe OE1 B:Glu263 2.49 Fe OE2 B:Glu263 3.69 Fe CD B:Glu263 3.44 Fe CG B:Glu263 4.79 Fe O B:Hoh2057 4.27 Fe O B:Hoh2059 2.75 interactive model: Iron binding site 3 out of 4 in 2wl3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2wl3. 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: Mse214, C: His244, C: Asp247, C: Tyr253, C: Glu263, C: Hoh2046, C: Hoh2048, conact list: Atom Atom Distance (A) Fe NE2 C:His149 2.23 Fe ND1 C:His149 4.31 Fe CD2 C:His149 3.17 Fe CE1 C:His149 3.21 Fe CG C:His149 4.33 Fe NE2 C:His197 4.46 Fe CE1 C:His197 4.33 Fe NE2 C:His212 2.34 Fe ND1 C:His212 4.03 Fe CD2 C:His212 3.54 Fe CE1 C:His212 2.81 Fe CG C:His212 4.40 Fe CB C:Mse214 4.24 Fe CG C:Mse214 4.60 Fe NE2 C:His244 4.80 Fe CD2 C:His244 4.93 Fe OD2 C:Asp247 4.69 Fe CZ C:Tyr253 4.12 Fe CE1 C:Tyr253 4.49 Fe OH C:Tyr253 3.23 Fe OE1 C:Glu263 2.23 Fe CB C:Glu263 4.95 Fe OE2 C:Glu263 3.37 Fe CD C:Glu263 3.16 Fe CG C:Glu263 4.58 Fe O C:Hoh2046 3.85 Fe O C:Hoh2048 2.80 interactive model: Iron binding site 4 out of 4 in 2wl3 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2wl3. 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: Mse214, D: His244, D: Asp247, D: Tyr253, D: Glu263, D: Hoh2051, conact list: Atom Atom Distance (A) Fe NE2 D:His149 2.30 Fe ND1 D:His149 4.37 Fe CD2 D:His149 3.33 Fe CE1 D:His149 3.22 Fe CG D:His149 4.45 Fe NE2 D:His197 4.60 Fe CE1 D:His197 4.45 Fe NE2 D:His212 2.57 Fe ND1 D:His212 4.42 Fe CD2 D:His212 3.73 Fe CE1 D:His212 3.19 Fe CG D:His212 4.71 Fe CB D:Mse214 4.30 Fe CG D:Mse214 4.60 Fe ND1 D:His244 4.65 Fe CE1 D:His244 4.42 Fe OD2 D:Asp247 4.65 Fe CZ D:Tyr253 4.28 Fe CE1 D:Tyr253 4.76 Fe OH D:Tyr253 3.23 Fe OE1 D:Glu263 2.30 Fe OE2 D:Glu263 3.34 Fe CD D:Glu263 3.19 Fe CG D:Glu263 4.64 Fe O D:Hoh2051 4.17 interactive model: