Iron in the structure of Crystal Structure of Quinoline 2-Oxidoreductase From Pseudomonas Putida 86 (pdb 1t3q)

The binding sites of Iron atom in the structure of Crystal Structure of Quinoline 2-Oxidoreductase From Pseudomonas Putida 86 (pdb code 1t3q). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1t3q structure was solved by I.BONIN, B.M.MARTINS, V.PURVANOV, S.FETZNER, R.HUBER, H.DOBBEK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.3-1.8 Space group C121 a (A) 278.320 b (A) 72.100 c (A) 202.650 alpha (°) 90.00 beta (°) 127.98 gamma (°) 90.00 Rfactor (%) 18.6 Rfree (%) 20.7 Iron Binding Sites: Iron binding site 1 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1t3q. 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: Gln106, A: Cys107, A: Gly108, A: Phe109, A: Cys110, A: Cys142, A: Arg143, A: Cys144, A: Fes4907, B: Hoh4927, conact list: Atom Atom Distance (A) Fe N A:Gln106 4.86 Fe CB A:Gln106 4.79 Fe C A:Gln106 4.69 Fe N A:Cys107 3.58 Fe CB A:Cys107 3.35 Fe SG A:Cys107 2.31 Fe C A:Cys107 4.25 Fe CA A:Cys107 3.93 Fe N A:Gly108 3.79 Fe C A:Gly108 4.97 Fe CA A:Gly108 4.75 Fe N A:Phe109 4.27 Fe CB A:Phe109 4.92 Fe N A:Cys110 4.88 Fe SG A:Cys110 4.72 Fe SG A:Cys142 4.43 Fe N A:Arg143 4.79 Fe N A:Cys144 4.10 Fe CB A:Cys144 3.24 Fe SG A:Cys144 2.45 Fe CA A:Cys144 4.31 Fe S1 A:Fes4907 2.31 Fe S2 A:Fes4907 2.19 Fe FE1 A:Fes4907 0.00 Fe FE2 A:Fes4907 2.71 Fe O B:Hoh4927 3.88 interactive model: Iron binding site 2 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1t3q. 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: Cys107, A: Phe109, A: Cys110, A: Leu141, A: Cys142, A: Arg143, A: Cys144, A: Thr145, A: Fes4907, A: Hoh4914, conact list: Atom Atom Distance (A) Fe SG A:Cys107 4.68 Fe N A:Phe109 4.99 Fe N A:Cys110 4.13 Fe CB A:Cys110 3.39 Fe SG A:Cys110 2.34 Fe CA A:Cys110 4.36 Fe O A:Leu141 4.89 Fe N A:Cys142 4.98 Fe CB A:Cys142 3.38 Fe SG A:Cys142 2.42 Fe C A:Cys142 4.36 Fe CA A:Cys142 3.69 Fe N A:Arg143 4.17 Fe N A:Cys144 4.37 Fe CB A:Cys144 4.34 Fe SG A:Cys144 4.57 Fe CA A:Cys144 4.93 Fe CG2 A:Thr145 4.65 Fe S1 A:Fes4907 2.19 Fe S2 A:Fes4907 2.22 Fe FE1 A:Fes4907 2.71 Fe FE2 A:Fes4907 0.00 Fe O A:Hoh4914 4.56 interactive model: Iron binding site 3 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1t3q. 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: Gly47, A: Cys48, A: Glu49, A: Gln50, A: Gly51, A: Val52, A: Cys53, A: Gly54, A: Ser55, A: Cys56, A: Cys68, A: Fes4908, conact list: Atom Atom Distance (A) Fe N A:Gly47 4.24 Fe C A:Gly47 4.28 Fe CA A:Gly47 4.58 Fe N A:Cys48 3.50 Fe CB A:Cys48 3.58 Fe SG A:Cys48 2.41 Fe C A:Cys48 4.29 Fe CA A:Cys48 3.95 Fe N A:Glu49 3.74 Fe CA A:Glu49 4.71 Fe N A:Gln50 4.62 Fe N A:Gly51 4.41 Fe C A:Gly51 4.74 Fe CA A:Gly51 4.76 Fe N A:Val52 4.38 Fe C A:Val52 4.61 Fe N A:Cys53 3.57 Fe CB A:Cys53 3.55 Fe SG A:Cys53 2.34 Fe C A:Cys53 4.24 Fe CA A:Cys53 3.91 Fe N A:Gly54 3.73 Fe C A:Gly54 4.96 Fe CA A:Gly54 4.72 Fe N A:Ser55 4.34 Fe OG A:Ser55 4.18 Fe N A:Cys56 4.98 Fe SG A:Cys56 4.71 Fe SG A:Cys68 4.49 Fe S1 A:Fes4908 2.31 Fe S2 A:Fes4908 2.23 Fe FE1 A:Fes4908 0.00 Fe FE2 A:Fes4908 2.72 interactive model: Iron binding site 4 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1t3q. 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: Cys48, A: Glu49, A: Gln50, A: Gly51, A: Cys53, A: Gly54, A: Cys56, A: Arg66, A: Cys68, A: Fes4908, conact list: Atom Atom Distance (A) Fe SG A:Cys48 4.45 Fe N A:Glu49 4.38 Fe CA A:Glu49 4.57 Fe N A:Gln50 4.89 Fe N A:Gly51 4.29 Fe CA A:Gly51 4.42 Fe SG A:Cys53 4.71 Fe N A:Gly54 4.85 Fe N A:Cys56 4.23 Fe CB A:Cys56 3.44 Fe SG A:Cys56 2.34 Fe CA A:Cys56 4.43 Fe CB A:Arg66 4.56 Fe CD A:Arg66 4.63 Fe N A:Cys68 4.27 Fe CB A:Cys68 3.25 Fe SG A:Cys68 2.43 Fe CA A:Cys68 4.36 Fe S1 A:Fes4908 2.14 Fe S2 A:Fes4908 2.29 Fe FE1 A:Fes4908 2.72 Fe FE2 A:Fes4908 0.00 interactive model: Iron binding site 5 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 1t3q. 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: Gln106, D: Cys107, D: Gly108, D: Phe109, D: Cys110, D: Cys142, D: Arg143, D: Cys144, D: Fes4909, E: Hoh4932, conact list: Atom Atom Distance (A) Fe N D:Gln106 4.91 Fe CB D:Gln106 4.93 Fe C D:Gln106 4.78 Fe N D:Cys107 3.65 Fe CB D:Cys107 3.37 Fe SG D:Cys107 2.38 Fe C D:Cys107 4.25 Fe CA D:Cys107 3.94 Fe N D:Gly108 3.85 Fe C D:Gly108 4.97 Fe CA D:Gly108 4.79 Fe N D:Phe109 4.27 Fe CB D:Phe109 4.92 Fe N D:Cys110 4.87 Fe SG D:Cys110 4.71 Fe SG D:Cys142 4.29 Fe N D:Arg143 4.68 Fe C D:Arg143 4.92 Fe N D:Cys144 4.04 Fe CB D:Cys144 3.29 Fe SG D:Cys144 2.49 Fe CA D:Cys144 4.29 Fe S1 D:Fes4909 2.23 Fe S2 D:Fes4909 2.24 Fe FE1 D:Fes4909 0.00 Fe FE2 D:Fes4909 2.63 Fe O E:Hoh4932 3.95 interactive model: Iron binding site 6 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 1t3q. 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: Cys107, D: Gly108, D: Phe109, D: Cys110, D: Leu141, D: Cys142, D: Arg143, D: Cys144, D: Thr145, D: Fes4909, D: Hoh4918, conact list: Atom Atom Distance (A) Fe SG D:Cys107 4.63 Fe N D:Gly108 4.97 Fe N D:Phe109 4.88 Fe N D:Cys110 4.03 Fe CB D:Cys110 3.37 Fe SG D:Cys110 2.32 Fe C D:Cys110 4.97 Fe CA D:Cys110 4.30 Fe O D:Leu141 4.95 Fe CB D:Cys142 3.37 Fe SG D:Cys142 2.44 Fe C D:Cys142 4.35 Fe CA D:Cys142 3.72 Fe N D:Arg143 4.13 Fe N D:Cys144 4.39 Fe CB D:Cys144 4.50 Fe SG D:Cys144 4.62 Fe CG2 D:Thr145 4.86 Fe S1 D:Fes4909 2.18 Fe S2 D:Fes4909 2.24 Fe FE1 D:Fes4909 2.63 Fe FE2 D:Fes4909 0.00 Fe O D:Hoh4918 4.46 interactive model: Iron binding site 7 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 1t3q. 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: Gly47, D: Cys48, D: Glu49, D: Gln50, D: Gly51, D: Val52, D: Cys53, D: Gly54, D: Ser55, D: Cys56, D: Cys68, D: Fes4910, conact list: Atom Atom Distance (A) Fe N D:Gly47 4.19 Fe C D:Gly47 4.21 Fe CA D:Gly47 4.50 Fe N D:Cys48 3.46 Fe CB D:Cys48 3.56 Fe SG D:Cys48 2.37 Fe C D:Cys48 4.31 Fe CA D:Cys48 3.93 Fe N D:Glu49 3.79 Fe CA D:Glu49 4.78 Fe N D:Gln50 4.66 Fe N D:Gly51 4.41 Fe C D:Gly51 4.74 Fe CA D:Gly51 4.75 Fe N D:Val52 4.34 Fe C D:Val52 4.59 Fe CA D:Val52 4.98 Fe N D:Cys53 3.55 Fe CB D:Cys53 3.48 Fe SG D:Cys53 2.34 Fe C D:Cys53 4.18 Fe CA D:Cys53 3.87 Fe N D:Gly54 3.72 Fe C D:Gly54 4.93 Fe CA D:Gly54 4.68 Fe N D:Ser55 4.31 Fe CB D:Ser55 4.95 Fe OG D:Ser55 4.05 Fe N D:Cys56 4.95 Fe SG D:Cys56 4.70 Fe SG D:Cys68 4.52 Fe S1 D:Fes4910 2.24 Fe S2 D:Fes4910 2.22 Fe FE1 D:Fes4910 0.00 Fe FE2 D:Fes4910 2.78 interactive model: Iron binding site 8 out of 8 in 1t3q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 1t3q. 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: Cys48, D: Glu49, D: Gln50, D: Gly51, D: Cys53, D: Gly54, D: Ser55, D: Cys56, D: Arg66, D: Cys68, D: Fes4910, conact list: Atom Atom Distance (A) Fe SG D:Cys48 4.40 Fe N D:Glu49 4.36 Fe CA D:Glu49 4.56 Fe N D:Gln50 4.88 Fe N D:Gly51 4.24 Fe CA D:Gly51 4.35 Fe SG D:Cys53 4.76 Fe N D:Gly54 4.91 Fe OG D:Ser55 4.97 Fe N D:Cys56 4.28 Fe CB D:Cys56 3.41 Fe SG D:Cys56 2.35 Fe CA D:Cys56 4.44 Fe CB D:Arg66 4.59 Fe CD D:Arg66 4.70 Fe N D:Cys68 4.22 Fe CB D:Cys68 3.18 Fe SG D:Cys68 2.38 Fe CA D:Cys68 4.30 Fe S1 D:Fes4910 2.15 Fe S2 D:Fes4910 2.26 Fe FE1 D:Fes4910 2.78 Fe FE2 D:Fes4910 0.00 interactive model: