Iron in the structure of Crystal Structure of the Acidaminococcus Fermentans (R)-2- Hydroxyglutaryl-Coa Dehydratase Component A (pdb 1hux)

The binding sites of Iron atom in the structure of Crystal Structure of the Acidaminococcus Fermentans (R)-2- Hydroxyglutaryl-Coa Dehydratase Component A (pdb code 1hux). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 1hux structure was solved by K.P.LOCHER, M.HANS, A.P.YEH, B.SCHMID, W.BUCKEL, D.C.REES, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-3.0 Space group P1211 a (A) 82.070 b (A) 51.990 c (A) 74.700 alpha (°) 90.00 beta (°) 118.81 gamma (°) 90.00 Rfactor (%) 23.6 Rfree (%) 27.9 Iron Binding Sites: Iron binding site 1 out of 4 in 1hux Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 1hux. 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: Cys127, A: Cys166, A: Thr167, A: Val168, B: Lys126, B: Cys127, B: Ala128, B: Cys166, B: Thr167, A: Sf4290, conact list: Atom Atom Distance (A) Fe SG A:Cys127 4.69 Fe CB A:Cys166 3.22 Fe SG A:Cys166 2.25 Fe C A:Cys166 4.25 Fe CA A:Cys166 3.76 Fe N A:Thr167 3.87 Fe OG1 A:Thr167 4.02 Fe CA A:Thr167 4.93 Fe N A:Val168 4.51 Fe CB A:Val168 4.97 Fe CG2 A:Val168 4.57 Fe O B:Lys126 4.95 Fe CB B:Cys127 4.99 Fe SG B:Cys127 4.47 Fe C B:Cys127 4.89 Fe CA B:Cys127 4.52 Fe N B:Ala128 4.16 Fe CB B:Ala128 4.73 Fe SG B:Cys166 4.70 Fe OG1 B:Thr167 4.57 Fe S1 A:Sf4290 3.84 Fe FE1 A:Sf4290 0.00 Fe FE3 A:Sf4290 2.63 Fe S4 A:Sf4290 2.27 Fe FE2 A:Sf4290 2.55 Fe S2 A:Sf4290 2.29 Fe FE4 A:Sf4290 2.64 Fe S3 A:Sf4290 2.25 interactive model: Iron binding site 2 out of 4 in 1hux Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 1hux. 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: Cys127, A: Cys166, B: Cys127, B: Ala128, B: Ala129, B: Cys166, B: Thr167, A: Sf4290, conact list: Atom Atom Distance (A) Fe SG A:Cys127 4.71 Fe SG A:Cys166 4.47 Fe CB B:Cys127 3.42 Fe SG B:Cys127 2.26 Fe C B:Cys127 4.37 Fe CA B:Cys127 3.78 Fe N B:Ala128 4.12 Fe N B:Ala129 4.49 Fe CB B:Ala129 4.57 Fe CB B:Cys166 4.94 Fe SG B:Cys166 4.71 Fe CA B:Cys166 4.84 Fe OG1 B:Thr167 4.97 Fe S1 A:Sf4290 2.30 Fe FE1 A:Sf4290 2.55 Fe FE3 A:Sf4290 2.65 Fe S4 A:Sf4290 2.27 Fe FE2 A:Sf4290 0.00 Fe S2 A:Sf4290 3.85 Fe FE4 A:Sf4290 2.64 Fe S3 A:Sf4290 2.24 interactive model: Iron binding site 3 out of 4 in 1hux Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 1hux. 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: Lys126, A: Cys127, A: Ala128, A: Cys166, A: Thr167, B: Cys127, B: Cys166, B: Thr167, B: Val168, A: Sf4290, conact list: Atom Atom Distance (A) Fe O A:Lys126 4.90 Fe SG A:Cys127 4.56 Fe C A:Cys127 4.91 Fe CA A:Cys127 4.59 Fe N A:Ala128 4.14 Fe CB A:Ala128 4.62 Fe SG A:Cys166 4.71 Fe OG1 A:Thr167 4.47 Fe SG B:Cys127 4.74 Fe N B:Cys166 4.96 Fe CB B:Cys166 3.16 Fe SG B:Cys166 2.26 Fe C B:Cys166 4.26 Fe CA B:Cys166 3.70 Fe N B:Thr167 3.97 Fe OG1 B:Thr167 4.30 Fe N B:Val168 4.62 Fe CG2 B:Val168 4.74 Fe S1 A:Sf4290 2.29 Fe FE1 A:Sf4290 2.63 Fe FE3 A:Sf4290 0.00 Fe S4 A:Sf4290 2.28 Fe FE2 A:Sf4290 2.65 Fe S2 A:Sf4290 2.27 Fe FE4 A:Sf4290 2.55 Fe S3 A:Sf4290 3.81 interactive model: Iron binding site 4 out of 4 in 1hux Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 1hux. 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: Cys127, A: Ala128, A: Ala129, A: Cys166, A: Thr167, B: Cys127, B: Cys166, A: Sf4290, conact list: Atom Atom Distance (A) Fe N A:Cys127 4.95 Fe CB A:Cys127 3.37 Fe SG A:Cys127 2.27 Fe C A:Cys127 4.19 Fe CA A:Cys127 3.65 Fe N A:Ala128 3.90 Fe CA A:Ala128 4.97 Fe N A:Ala129 4.35 Fe CB A:Ala129 4.57 Fe SG A:Cys166 4.68 Fe CA A:Cys166 4.95 Fe OG1 A:Thr167 4.73 Fe SG B:Cys127 4.72 Fe SG B:Cys166 4.53 Fe S1 A:Sf4290 2.28 Fe FE1 A:Sf4290 2.64 Fe FE3 A:Sf4290 2.55 Fe S4 A:Sf4290 3.83 Fe FE2 A:Sf4290 2.64 Fe S2 A:Sf4290 2.28 Fe FE4 A:Sf4290 0.00 Fe S3 A:Sf4290 2.29 interactive model: