Iron in the structure of Structure of Mycobacterium Tuberculosis CYP121 in Complex With the Antifungal Drug Fluconazole (pdb 2ij7)

The binding sites of Iron atom in the structure of Structure of Mycobacterium Tuberculosis CYP121 in Complex With the Antifungal Drug Fluconazole (pdb code 2ij7). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2ij7 structure was solved by A.ROUJEINIKOVA, D.LEYS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.9 Space group P212121 a (A) 60.805 b (A) 129.898 c (A) 323.393 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.7 Rfree (%) 22.6 Iron Binding Sites: Iron binding site 1 out of 6 in 2ij7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2ij7. 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: Ser237, A: Cys345, A: Pro346, A: Gly347, A: Hem462, A: Tpf2472, A: Hoh2792, conact list: Atom Atom Distance (A) Fe CB A:Ser237 4.99 Fe OG A:Ser237 4.70 Fe CB A:Cys345 3.39 Fe SG A:Cys345 2.28 Fe C A:Cys345 5.00 Fe CA A:Cys345 4.24 Fe CD A:Pro346 4.93 Fe N A:Gly347 4.97 Fe C2D A:Hem462 4.30 Fe NC A:Hem462 1.98 Fe CHB A:Hem462 3.39 Fe CHC A:Hem462 3.44 Fe C3D A:Hem462 4.32 Fe NA A:Hem462 1.99 Fe CHA A:Hem462 3.46 Fe C2A A:Hem462 4.25 Fe C1D A:Hem462 3.04 Fe C4A A:Hem462 3.02 Fe C4B A:Hem462 3.06 Fe C3A A:Hem462 4.23 Fe C4C A:Hem462 2.95 Fe C2B A:Hem462 4.30 Fe C1C A:Hem462 3.05 Fe C2C A:Hem462 4.26 Fe ND A:Hem462 2.08 Fe CHD A:Hem462 3.32 Fe C1B A:Hem462 3.05 Fe NB A:Hem462 2.03 Fe FE A:Hem462 0.00 Fe C3C A:Hem462 4.19 Fe C3B A:Hem462 4.29 Fe C4D A:Hem462 3.09 Fe C1A A:Hem462 3.06 Fe N3 A:Tpf2472 4.18 Fe N2 A:Tpf2472 2.31 Fe N5 A:Tpf2472 4.51 Fe N1 A:Tpf2472 4.38 Fe C7 A:Tpf2472 4.87 Fe C4 A:Tpf2472 2.97 Fe C3 A:Tpf2472 3.37 Fe O A:Hoh2792 2.32 interactive model: Iron binding site 2 out of 6 in 2ij7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2ij7. 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: Ser237, B: Cys345, B: Pro346, B: Gly347, B: Hem462, B: Tpf2470, B: Hoh2834, conact list: Atom Atom Distance (A) Fe CB B:Ser237 4.74 Fe OG B:Ser237 4.41 Fe CB B:Cys345 3.46 Fe SG B:Cys345 2.34 Fe C B:Cys345 4.99 Fe CA B:Cys345 4.29 Fe CD B:Pro346 4.88 Fe N B:Gly347 4.94 Fe C2D B:Hem462 4.29 Fe NC B:Hem462 2.02 Fe CHB B:Hem462 3.46 Fe CHC B:Hem462 3.40 Fe C3D B:Hem462 4.30 Fe NA B:Hem462 2.06 Fe CHA B:Hem462 3.47 Fe C2A B:Hem462 4.29 Fe C1D B:Hem462 3.06 Fe C4A B:Hem462 3.08 Fe C4B B:Hem462 3.04 Fe C3A B:Hem462 4.29 Fe C4C B:Hem462 3.05 Fe C2B B:Hem462 4.32 Fe C1C B:Hem462 3.06 Fe C2C B:Hem462 4.28 Fe ND B:Hem462 2.09 Fe CHD B:Hem462 3.39 Fe C1B B:Hem462 3.13 Fe NB B:Hem462 2.08 Fe FE B:Hem462 0.00 Fe C3C B:Hem462 4.26 Fe C3B B:Hem462 4.27 Fe C4D B:Hem462 3.09 Fe C1A B:Hem462 3.09 Fe N5 B:Tpf2470 4.43 Fe C7 B:Tpf2470 4.86 Fe O B:Hoh2834 2.24 interactive model: Iron binding site 3 out of 6 in 2ij7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2ij7. 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: Ser237, C: Cys345, C: Pro346, C: Gly347, C: Hem462, C: Tpf2471, C: Hoh2494, conact list: Atom Atom Distance (A) Fe CB C:Ser237 4.85 Fe OG C:Ser237 4.54 Fe CB C:Cys345 3.55 Fe SG C:Cys345 2.30 Fe C C:Cys345 4.92 Fe CA C:Cys345 4.28 Fe CD C:Pro346 4.97 Fe N C:Gly347 4.91 Fe C2D C:Hem462 4.26 Fe NC C:Hem462 1.96 Fe CHB C:Hem462 3.43 Fe CHC C:Hem462 3.42 Fe C3D C:Hem462 4.30 Fe NA C:Hem462 2.07 Fe CHA C:Hem462 3.45 Fe C2A C:Hem462 4.28 Fe C1D C:Hem462 2.99 Fe C4A C:Hem462 3.08 Fe C4B C:Hem462 3.10 Fe C3A C:Hem462 4.28 Fe C4C C:Hem462 2.97 Fe C2B C:Hem462 4.33 Fe C1C C:Hem462 2.99 Fe C2C C:Hem462 4.21 Fe ND C:Hem462 2.02 Fe CHD C:Hem462 3.33 Fe C1B C:Hem462 3.09 Fe NB C:Hem462 2.05 Fe FE C:Hem462 0.00 Fe C3C C:Hem462 4.20 Fe C3B C:Hem462 4.31 Fe C4D C:Hem462 3.09 Fe C1A C:Hem462 3.06 Fe N5 C:Tpf2471 4.41 Fe C7 C:Tpf2471 4.90 Fe O C:Hoh2494 2.39 interactive model: Iron binding site 4 out of 6 in 2ij7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2ij7. 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: Ser237, D: Cys345, D: Gly347, D: Hem462, D: Tpf2473, D: Hoh2748, conact list: Atom Atom Distance (A) Fe CB D:Ser237 4.94 Fe OG D:Ser237 4.64 Fe CB D:Cys345 3.42 Fe SG D:Cys345 2.32 Fe CA D:Cys345 4.22 Fe N D:Gly347 4.94 Fe C2D D:Hem462 4.27 Fe NC D:Hem462 2.04 Fe CHB D:Hem462 3.38 Fe CHC D:Hem462 3.46 Fe C3D D:Hem462 4.28 Fe NA D:Hem462 2.01 Fe CHA D:Hem462 3.43 Fe C2A D:Hem462 4.27 Fe C1D D:Hem462 3.05 Fe C4A D:Hem462 3.00 Fe C4B D:Hem462 3.13 Fe C3A D:Hem462 4.25 Fe C4C D:Hem462 3.03 Fe C2B D:Hem462 4.32 Fe C1C D:Hem462 3.05 Fe C2C D:Hem462 4.25 Fe ND D:Hem462 2.05 Fe CHD D:Hem462 3.40 Fe C1B D:Hem462 3.08 Fe NB D:Hem462 2.08 Fe FE D:Hem462 0.00 Fe C3C D:Hem462 4.22 Fe C3B D:Hem462 4.34 Fe C4D D:Hem462 3.05 Fe C1A D:Hem462 3.07 Fe N3 D:Tpf2473 4.11 Fe N2 D:Tpf2473 2.30 Fe N5 D:Tpf2473 4.55 Fe N1 D:Tpf2473 4.32 Fe C7 D:Tpf2473 4.80 Fe C4 D:Tpf2473 2.95 Fe C3 D:Tpf2473 3.33 Fe O D:Hoh2748 2.29 interactive model: Iron binding site 5 out of 6 in 2ij7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 2ij7. 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: E: Ser237, E: Cys345, E: Pro346, E: Gly347, E: Hem462, E: Hoh849, conact list: Atom Atom Distance (A) Fe CB E:Ser237 4.90 Fe OG E:Ser237 4.59 Fe CB E:Cys345 3.32 Fe SG E:Cys345 2.30 Fe C E:Cys345 4.91 Fe CA E:Cys345 4.13 Fe CD E:Pro346 4.76 Fe N E:Gly347 4.95 Fe C2D E:Hem462 4.28 Fe NC E:Hem462 2.08 Fe CHB E:Hem462 3.41 Fe CHC E:Hem462 3.47 Fe C3D E:Hem462 4.29 Fe NA E:Hem462 2.03 Fe CHA E:Hem462 3.40 Fe C2A E:Hem462 4.26 Fe C1D E:Hem462 3.04 Fe C4A E:Hem462 3.05 Fe C4B E:Hem462 3.10 Fe C3A E:Hem462 4.28 Fe C4C E:Hem462 3.09 Fe C2B E:Hem462 4.28 Fe C1C E:Hem462 3.09 Fe C2C E:Hem462 4.28 Fe ND E:Hem462 2.02 Fe CHD E:Hem462 3.43 Fe C1B E:Hem462 3.05 Fe NB E:Hem462 2.05 Fe FE E:Hem462 0.00 Fe C3C E:Hem462 4.28 Fe C3B E:Hem462 4.31 Fe C4D E:Hem462 3.05 Fe C1A E:Hem462 3.04 Fe O E:Hoh849 2.50 interactive model: Iron binding site 6 out of 6 in 2ij7 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 2ij7. 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: F: Ser237, F: Cys345, F: Pro346, F: Gly347, F: Hem462, F: Tpf2474, F: Hoh2764, conact list: Atom Atom Distance (A) Fe OG F:Ser237 4.75 Fe CB F:Cys345 3.41 Fe SG F:Cys345 2.32 Fe C F:Cys345 5.00 Fe CA F:Cys345 4.24 Fe CD F:Pro346 4.86 Fe N F:Gly347 4.90 Fe C2D F:Hem462 4.25 Fe NC F:Hem462 2.02 Fe CHB F:Hem462 3.34 Fe CHC F:Hem462 3.46 Fe C3D F:Hem462 4.31 Fe NA F:Hem462 2.04 Fe CHA F:Hem462 3.53 Fe C2A F:Hem462 4.31 Fe C1D F:Hem462 2.97 Fe C4A F:Hem462 3.02 Fe C4B F:Hem462 3.08 Fe C3A F:Hem462 4.27 Fe C4C F:Hem462 2.98 Fe C2B F:Hem462 4.25 Fe C1C F:Hem462 3.08 Fe C2C F:Hem462 4.29 Fe ND F:Hem462 2.03 Fe CHD F:Hem462 3.30 Fe C1B F:Hem462 3.02 Fe NB F:Hem462 2.04 Fe FE F:Hem462 0.00 Fe C3C F:Hem462 4.22 Fe C3B F:Hem462 4.28 Fe C4D F:Hem462 3.12 Fe C1A F:Hem462 3.12 Fe N3 F:Tpf2474 4.21 Fe N2 F:Tpf2474 2.29 Fe N5 F:Tpf2474 4.47 Fe N1 F:Tpf2474 4.32 Fe C7 F:Tpf2474 4.65 Fe C4 F:Tpf2474 3.07 Fe C3 F:Tpf2474 3.25 Fe O F:Hoh2764 2.32 interactive model: