Iron in the structure of Interaction of Mycobacterium Tuberculosis CYP130 With Heterocyclic Arylamines (pdb 2wh8)

The binding sites of Iron atom in the structure of Interaction of Mycobacterium Tuberculosis CYP130 With Heterocyclic Arylamines (pdb code 2wh8). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2wh8 structure was solved by L.M.PODUST, H.OUELLET, J.P.VON KRIES, P.R.ORTIZ DE MONTELLANO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 89.4-1.7 Space group P1 a (A) 53.713 b (A) 84.900 c (A) 90.158 alpha (°) 96.56 beta (°) 90.02 gamma (°) 108.43 Rfactor (%) 19.925 Rfree (%) 25.93 Iron Binding Sites: Iron binding site 1 out of 4 in 2wh8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2wh8. 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: Gly243, A: Cys354, A: Leu355, A: Gly356, A: Hem450, A: Ii2460, A: Hoh2128, conact list: Atom Atom Distance (A) Fe O A:Gly243 4.42 Fe CB A:Cys354 3.42 Fe SG A:Cys354 2.27 Fe C A:Cys354 4.75 Fe CA A:Cys354 4.07 Fe N A:Leu355 4.89 Fe N A:Gly356 4.62 Fe CA A:Gly356 4.90 Fe C2D A:Hem450 4.32 Fe NC A:Hem450 2.04 Fe CHB A:Hem450 3.44 Fe CHC A:Hem450 3.43 Fe C3D A:Hem450 4.34 Fe NA A:Hem450 2.11 Fe CHA A:Hem450 3.55 Fe C2A A:Hem450 4.37 Fe C1D A:Hem450 3.07 Fe C4A A:Hem450 3.09 Fe C4B A:Hem450 3.04 Fe C3A A:Hem450 4.33 Fe C4C A:Hem450 3.06 Fe C2B A:Hem450 4.26 Fe C1C A:Hem450 3.06 Fe C2C A:Hem450 4.30 Fe ND A:Hem450 2.07 Fe CHD A:Hem450 3.44 Fe C1B A:Hem450 3.04 Fe NB A:Hem450 2.02 Fe FE A:Hem450 0.00 Fe C3C A:Hem450 4.29 Fe C3B A:Hem450 4.26 Fe C4D A:Hem450 3.11 Fe C1A A:Hem450 3.15 Fe N3 A:Ii2460 2.15 Fe C14 A:Ii2460 3.94 Fe C16 A:Ii2460 3.80 Fe C15 A:Ii2460 3.07 Fe O A:Hoh2128 4.42 interactive model: Iron binding site 2 out of 4 in 2wh8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2wh8. 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: Gly243, B: Cys354, B: Leu355, B: Gly356, B: Hem450, B: Ii2460, B: Hoh2144, conact list: Atom Atom Distance (A) Fe O B:Gly243 4.42 Fe CB B:Cys354 3.40 Fe SG B:Cys354 2.25 Fe C B:Cys354 4.76 Fe CA B:Cys354 4.08 Fe N B:Leu355 4.85 Fe N B:Gly356 4.58 Fe CA B:Gly356 4.81 Fe C2D B:Hem450 4.28 Fe NC B:Hem450 2.03 Fe CHB B:Hem450 3.50 Fe CHC B:Hem450 3.38 Fe C3D B:Hem450 4.28 Fe NA B:Hem450 2.04 Fe CHA B:Hem450 3.48 Fe C2A B:Hem450 4.34 Fe C1D B:Hem450 3.02 Fe C4A B:Hem450 3.08 Fe C4B B:Hem450 3.05 Fe C3A B:Hem450 4.30 Fe C4C B:Hem450 3.09 Fe C2B B:Hem450 4.29 Fe C1C B:Hem450 3.01 Fe C2C B:Hem450 4.26 Fe ND B:Hem450 2.02 Fe CHD B:Hem450 3.44 Fe C1B B:Hem450 3.10 Fe NB B:Hem450 2.05 Fe FE B:Hem450 0.00 Fe C3C B:Hem450 4.31 Fe C3B B:Hem450 4.27 Fe C4D B:Hem450 3.06 Fe C1A B:Hem450 3.09 Fe N3 B:Ii2460 2.09 Fe C14 B:Ii2460 3.97 Fe C16 B:Ii2460 3.81 Fe C15 B:Ii2460 3.06 Fe O B:Hoh2144 4.39 interactive model: Iron binding site 3 out of 4 in 2wh8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2wh8. 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: Gly243, C: Cys354, C: Leu355, C: Gly356, C: Hem450, C: Ii2460, C: Hoh2169, conact list: Atom Atom Distance (A) Fe O C:Gly243 4.52 Fe CB C:Cys354 3.40 Fe SG C:Cys354 2.31 Fe C C:Cys354 4.73 Fe CA C:Cys354 4.07 Fe N C:Leu355 4.79 Fe N C:Gly356 4.63 Fe C2D C:Hem450 4.30 Fe NC C:Hem450 2.02 Fe CHB C:Hem450 3.47 Fe CHC C:Hem450 3.49 Fe C3D C:Hem450 4.32 Fe NA C:Hem450 2.05 Fe CHA C:Hem450 3.44 Fe C2A C:Hem450 4.31 Fe C1D C:Hem450 3.05 Fe C4A C:Hem450 3.08 Fe C4B C:Hem450 3.09 Fe C3A C:Hem450 4.31 Fe C4C C:Hem450 3.01 Fe C2B C:Hem450 4.32 Fe C1C C:Hem450 3.10 Fe C2C C:Hem450 4.30 Fe ND C:Hem450 2.07 Fe CHD C:Hem450 3.40 Fe C1B C:Hem450 3.09 Fe NB C:Hem450 2.06 Fe FE C:Hem450 0.00 Fe C3C C:Hem450 4.26 Fe C3B C:Hem450 4.32 Fe C4D C:Hem450 3.07 Fe C1A C:Hem450 3.08 Fe N3 C:Ii2460 2.15 Fe C14 C:Ii2460 3.85 Fe C16 C:Ii2460 3.80 Fe C15 C:Ii2460 3.02 Fe O C:Hoh2169 4.26 interactive model: Iron binding site 4 out of 4 in 2wh8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2wh8. 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: Gly243, D: Cys354, D: Leu355, D: Gly356, D: Hem450, D: Ii2460, D: Hoh2144, conact list: Atom Atom Distance (A) Fe O D:Gly243 4.48 Fe CB D:Cys354 3.34 Fe SG D:Cys354 2.33 Fe C D:Cys354 4.71 Fe CA D:Cys354 4.05 Fe N D:Leu355 4.76 Fe N D:Gly356 4.59 Fe C2D D:Hem450 4.32 Fe NC D:Hem450 2.01 Fe CHB D:Hem450 3.51 Fe CHC D:Hem450 3.42 Fe C3D D:Hem450 4.31 Fe NA D:Hem450 2.02 Fe CHA D:Hem450 3.43 Fe C2A D:Hem450 4.29 Fe C1D D:Hem450 3.08 Fe C4A D:Hem450 3.08 Fe C4B D:Hem450 3.04 Fe C3A D:Hem450 4.28 Fe C4C D:Hem450 3.03 Fe C2B D:Hem450 4.30 Fe C1C D:Hem450 3.05 Fe C2C D:Hem450 4.28 Fe ND D:Hem450 2.10 Fe CHD D:Hem450 3.43 Fe C1B D:Hem450 3.11 Fe NB D:Hem450 2.05 Fe FE D:Hem450 0.00 Fe C3C D:Hem450 4.28 Fe C3B D:Hem450 4.30 Fe C4D D:Hem450 3.08 Fe C1A D:Hem450 3.06 Fe N3 D:Ii2460 2.14 Fe C14 D:Ii2460 3.79 Fe C16 D:Ii2460 3.97 Fe C15 D:Ii2460 3.05 Fe O D:Hoh2144 4.32 interactive model: