Iron in the structure of Crystal Structure of Dicamba Monooxygenase With Non-Heme Iron and Dicamba (pdb 3gts)

The binding sites of Iron atom in the structure of Crystal Structure of Dicamba Monooxygenase With Non-Heme Iron and Dicamba (pdb code 3gts). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3gts structure was solved by T.J.RYDEL, E.J.STURMAN, F.MOSHIRI, G.R.BROWN, Y.QI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.2 Space group P32 a (A) 80.800 b (A) 80.800 c (A) 159.600 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) n/a Rfree (%) n/a Iron Binding Sites: Iron binding site 1 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3gts. 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: Cys49, A: His51, A: Arg52, A: Ala54, A: Cys68, A: Tyr70, A: His71, A: Leu73, A: Fes501, conact list: Atom Atom Distance (A) Fe CB A:Cys49 3.07 Fe SG A:Cys49 2.24 Fe CA A:Cys49 4.53 Fe N A:His51 4.95 Fe CB A:His51 4.07 Fe ND1 A:His51 4.47 Fe CG A:His51 4.77 Fe N A:Arg52 4.64 Fe N A:Ala54 4.94 Fe CB A:Ala54 4.43 Fe CB A:Cys68 3.21 Fe SG A:Cys68 2.32 Fe CA A:Cys68 4.65 Fe N A:Tyr70 4.96 Fe CB A:Tyr70 4.20 Fe N A:His71 4.38 Fe ND1 A:His71 4.65 Fe CB A:Leu73 5.00 Fe CD1 A:Leu73 4.81 Fe CG A:Leu73 4.96 Fe S1 A:Fes501 2.24 Fe S2 A:Fes501 2.26 Fe FE1 A:Fes501 0.00 Fe FE2 A:Fes501 2.71 interactive model: Iron binding site 2 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3gts. 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: Cys49, A: His51, A: Arg52, A: Cys68, A: Tyr70, A: His71, A: Fes501, conact list: Atom Atom Distance (A) Fe SG A:Cys49 4.38 Fe NE2 A:His51 4.32 Fe CB A:His51 3.43 Fe ND1 A:His51 2.23 Fe CD2 A:His51 4.33 Fe C A:His51 4.82 Fe CE1 A:His51 3.21 Fe CG A:His51 3.18 Fe CA A:His51 4.71 Fe N A:Arg52 4.19 Fe CB A:Arg52 4.53 Fe CA A:Arg52 4.94 Fe SG A:Cys68 4.40 Fe CB A:Tyr70 4.01 Fe CD1 A:Tyr70 4.38 Fe C A:Tyr70 4.53 Fe CG A:Tyr70 4.38 Fe CA A:Tyr70 4.89 Fe NE2 A:His71 4.38 Fe N A:His71 3.72 Fe CB A:His71 3.28 Fe ND1 A:His71 2.27 Fe CD2 A:His71 4.31 Fe C A:His71 4.87 Fe CE1 A:His71 3.32 Fe CG A:His71 3.12 Fe CA A:His71 4.07 Fe S1 A:Fes501 2.24 Fe S2 A:Fes501 2.27 Fe FE1 A:Fes501 2.71 Fe FE2 A:Fes501 0.00 interactive model: Iron binding site 3 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3gts. 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: Asn154, A: His160, A: His165, A: Ala289, A: Leu290, A: Asp294, A: D3m601, A: Hoh700, conact list: Atom Atom Distance (A) Fe ND2 A:Asn154 4.15 Fe OD1 A:Asn154 3.44 Fe CG A:Asn154 4.21 Fe NE2 A:His160 2.07 Fe ND1 A:His160 4.16 Fe CD2 A:His160 3.00 Fe CE1 A:His160 3.08 Fe CG A:His160 4.16 Fe NE2 A:His165 2.27 Fe ND1 A:His165 4.38 Fe CD2 A:His165 3.17 Fe CE1 A:His165 3.30 Fe CG A:His165 4.35 Fe O A:Ala289 4.90 Fe CD1 A:Leu290 4.17 Fe CB A:Asp294 4.12 Fe OD2 A:Asp294 2.25 Fe OD1 A:Asp294 2.35 Fe CG A:Asp294 2.61 Fe CA A:Asp294 4.98 Fe C8 A:D3m601 4.80 Fe O A:Hoh700 2.24 interactive model: Iron binding site 4 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3gts. 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: Cys49, B: His51, B: Arg52, B: Ala54, B: Cys68, B: Tyr70, B: His71, B: Leu73, B: Fes501, conact list: Atom Atom Distance (A) Fe CB B:Cys49 3.11 Fe SG B:Cys49 2.36 Fe CA B:Cys49 4.57 Fe N B:His51 4.96 Fe CB B:His51 4.04 Fe ND1 B:His51 4.43 Fe CG B:His51 4.74 Fe N B:Arg52 4.63 Fe N B:Ala54 4.94 Fe CB B:Ala54 4.38 Fe CB B:Cys68 3.23 Fe SG B:Cys68 2.41 Fe CA B:Cys68 4.68 Fe N B:Tyr70 4.96 Fe CB B:Tyr70 4.20 Fe N B:His71 4.35 Fe ND1 B:His71 4.63 Fe CD1 B:Leu73 4.85 Fe CG B:Leu73 4.96 Fe S1 B:Fes501 2.24 Fe S2 B:Fes501 2.25 Fe FE1 B:Fes501 0.00 Fe FE2 B:Fes501 2.70 interactive model: Iron binding site 5 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 3gts. 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: Cys49, B: His51, B: Arg52, B: Cys68, B: Tyr70, B: His71, B: Fes501, conact list: Atom Atom Distance (A) Fe SG B:Cys49 4.53 Fe NE2 B:His51 4.32 Fe CB B:His51 3.45 Fe ND1 B:His51 2.23 Fe CD2 B:His51 4.33 Fe C B:His51 4.85 Fe CE1 B:His51 3.21 Fe CG B:His51 3.19 Fe CA B:His51 4.75 Fe N B:Arg52 4.21 Fe CB B:Arg52 4.51 Fe CA B:Arg52 4.95 Fe SG B:Cys68 4.52 Fe CB B:Tyr70 4.03 Fe CD1 B:Tyr70 4.39 Fe C B:Tyr70 4.54 Fe CG B:Tyr70 4.41 Fe CA B:Tyr70 4.90 Fe NE2 B:His71 4.36 Fe N B:His71 3.72 Fe CB B:His71 3.24 Fe ND1 B:His71 2.24 Fe CD2 B:His71 4.28 Fe C B:His71 4.87 Fe CE1 B:His71 3.30 Fe CG B:His71 3.08 Fe CA B:His71 4.05 Fe S1 B:Fes501 2.23 Fe S2 B:Fes501 2.25 Fe FE1 B:Fes501 2.70 Fe FE2 B:Fes501 0.00 interactive model: Iron binding site 6 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 3gts. 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: Asn154, B: His160, B: His165, B: Ala289, B: Leu290, B: Asp294, B: Hoh701, B: Hoh878, conact list: Atom Atom Distance (A) Fe ND2 B:Asn154 3.77 Fe OD1 B:Asn154 3.20 Fe CG B:Asn154 3.89 Fe NE2 B:His160 2.29 Fe ND1 B:His160 4.39 Fe CD2 B:His160 3.23 Fe CE1 B:His160 3.28 Fe CG B:His160 4.40 Fe NE2 B:His165 2.22 Fe ND1 B:His165 4.10 Fe CD2 B:His165 3.41 Fe CE1 B:His165 2.88 Fe CG B:His165 4.38 Fe O B:Ala289 4.99 Fe CD1 B:Leu290 4.59 Fe CB B:Asp294 4.13 Fe OD2 B:Asp294 2.47 Fe OD1 B:Asp294 2.17 Fe CG B:Asp294 2.63 Fe CA B:Asp294 4.87 Fe O B:Hoh701 2.18 Fe O B:Hoh878 4.09 interactive model: Iron binding site 7 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 3gts. 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: Cys49, C: His51, C: Arg52, C: Ala54, C: Cys68, C: Tyr70, C: His71, C: Leu73, C: Fes501, conact list: Atom Atom Distance (A) Fe CB C:Cys49 3.13 Fe SG C:Cys49 2.39 Fe CA C:Cys49 4.60 Fe N C:His51 5.00 Fe CB C:His51 4.05 Fe ND1 C:His51 4.44 Fe CG C:His51 4.75 Fe N C:Arg52 4.69 Fe N C:Ala54 4.99 Fe CB C:Ala54 4.42 Fe CB C:Cys68 3.19 Fe SG C:Cys68 2.28 Fe CA C:Cys68 4.63 Fe N C:Tyr70 4.92 Fe CB C:Tyr70 4.20 Fe CA C:Tyr70 4.98 Fe N C:His71 4.33 Fe ND1 C:His71 4.64 Fe CB C:Leu73 4.95 Fe CD1 C:Leu73 4.77 Fe CG C:Leu73 4.93 Fe S1 C:Fes501 2.24 Fe S2 C:Fes501 2.26 Fe FE1 C:Fes501 0.00 Fe FE2 C:Fes501 2.70 interactive model: Iron binding site 8 out of 8 in 3gts Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 3gts. 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: Cys49, C: His51, C: Arg52, C: Cys68, C: Tyr70, C: His71, C: Fes501, conact list: Atom Atom Distance (A) Fe SG C:Cys49 4.52 Fe NE2 C:His51 4.24 Fe CB C:His51 3.33 Fe ND1 C:His51 2.14 Fe CD2 C:His51 4.23 Fe C C:His51 4.76 Fe CE1 C:His51 3.15 Fe CG C:His51 3.08 Fe CA C:His51 4.64 Fe N C:Arg52 4.14 Fe CB C:Arg52 4.45 Fe CA C:Arg52 4.88 Fe SG C:Cys68 4.48 Fe CB C:Tyr70 4.11 Fe CD1 C:Tyr70 4.41 Fe C C:Tyr70 4.61 Fe CG C:Tyr70 4.45 Fe CA C:Tyr70 4.97 Fe NE2 C:His71 4.44 Fe N C:His71 3.81 Fe CB C:His71 3.35 Fe ND1 C:His71 2.34 Fe CD2 C:His71 4.38 Fe C C:His71 4.96 Fe CE1 C:His71 3.37 Fe CG C:His71 3.20 Fe CA C:His71 4.15 Fe S1 C:Fes501 2.25 Fe S2 C:Fes501 2.24 Fe FE1 C:Fes501 2.70 Fe FE2 C:Fes501 0.00 interactive model: