Iron in the structure of Crystal Stucture of Mycobacterium Tuberculosis Trhbo WG8F Mutant (pdb 2qrw)

The binding sites of Iron atom in the structure of Crystal Stucture of Mycobacterium Tuberculosis Trhbo WG8F Mutant (pdb code 2qrw). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2qrw structure was solved by M.MILANI, M.BOLOGNESI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 40.0-1.9 Space group I41221 a (A) 187.312 b (A) 187.312 c (A) 274.467 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.6 Rfree (%) 21.5 Iron Binding Sites: Iron binding site 1 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2qrw. 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: Tyr36, A: His75, A: Phe88, A: Hem700, A: Cyn800, A: Hoh810, conact list: Atom Atom Distance (A) Fe OH A:Tyr36 4.83 Fe NE2 A:His75 2.07 Fe ND1 A:His75 4.16 Fe CD2 A:His75 3.04 Fe CE1 A:His75 3.06 Fe CG A:His75 4.19 Fe CE1 A:Phe88 4.76 Fe C2D A:Hem700 4.29 Fe NC A:Hem700 2.00 Fe CHB A:Hem700 3.48 Fe CHC A:Hem700 3.40 Fe C3D A:Hem700 4.27 Fe NA A:Hem700 2.03 Fe CHA A:Hem700 3.37 Fe C2A A:Hem700 4.25 Fe C1D A:Hem700 3.05 Fe C4A A:Hem700 3.09 Fe C4B A:Hem700 3.06 Fe C3A A:Hem700 4.29 Fe C4C A:Hem700 3.02 Fe C2B A:Hem700 4.29 Fe C1C A:Hem700 3.04 Fe C2C A:Hem700 4.26 Fe ND A:Hem700 2.04 Fe CHD A:Hem700 3.40 Fe C1B A:Hem700 3.09 Fe NB A:Hem700 2.05 Fe FE A:Hem700 0.00 Fe C3C A:Hem700 4.24 Fe C3B A:Hem700 4.28 Fe C4D A:Hem700 3.03 Fe C1A A:Hem700 3.02 Fe N A:Cyn800 3.08 Fe C A:Cyn800 1.94 Fe O A:Hoh810 4.80 interactive model: Iron binding site 2 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2qrw. 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: Tyr36, B: His75, B: Phe88, B: Leu123, B: Hem700, B: Cyn800, B: Hoh806, conact list: Atom Atom Distance (A) Fe OH B:Tyr36 4.75 Fe NE2 B:His75 2.13 Fe ND1 B:His75 4.19 Fe CD2 B:His75 3.11 Fe CE1 B:His75 3.09 Fe CG B:His75 4.24 Fe CE1 B:Phe88 4.68 Fe CD1 B:Leu123 4.98 Fe C2D B:Hem700 4.26 Fe NC B:Hem700 2.02 Fe CHB B:Hem700 3.46 Fe CHC B:Hem700 3.47 Fe C3D B:Hem700 4.26 Fe NA B:Hem700 2.02 Fe CHA B:Hem700 3.40 Fe C2A B:Hem700 4.25 Fe C1D B:Hem700 3.02 Fe C4A B:Hem700 3.06 Fe C4B B:Hem700 3.13 Fe C3A B:Hem700 4.27 Fe C4C B:Hem700 3.01 Fe C2B B:Hem700 4.36 Fe C1C B:Hem700 3.08 Fe C2C B:Hem700 4.28 Fe ND B:Hem700 2.01 Fe CHD B:Hem700 3.38 Fe C1B B:Hem700 3.13 Fe NB B:Hem700 2.12 Fe FE B:Hem700 0.00 Fe C3C B:Hem700 4.24 Fe C3B B:Hem700 4.35 Fe C4D B:Hem700 3.02 Fe C1A B:Hem700 3.03 Fe N B:Cyn800 2.92 Fe C B:Cyn800 1.77 Fe O B:Hoh806 4.70 interactive model: Iron binding site 3 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2qrw. 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: Tyr36, C: His75, C: Phe88, C: Hem700, C: Cyn800, C: Hoh809, conact list: Atom Atom Distance (A) Fe OH C:Tyr36 4.90 Fe NE2 C:His75 2.08 Fe ND1 C:His75 4.17 Fe CD2 C:His75 3.03 Fe CE1 C:His75 3.08 Fe CG C:His75 4.18 Fe CE1 C:Phe88 4.78 Fe C2D C:Hem700 4.33 Fe NC C:Hem700 2.05 Fe CHB C:Hem700 3.41 Fe CHC C:Hem700 3.45 Fe C3D C:Hem700 4.31 Fe NA C:Hem700 2.03 Fe CHA C:Hem700 3.40 Fe C2A C:Hem700 4.24 Fe C1D C:Hem700 3.09 Fe C4A C:Hem700 3.05 Fe C4B C:Hem700 3.09 Fe C3A C:Hem700 4.26 Fe C4C C:Hem700 3.06 Fe C2B C:Hem700 4.30 Fe C1C C:Hem700 3.07 Fe C2C C:Hem700 4.29 Fe ND C:Hem700 2.08 Fe CHD C:Hem700 3.43 Fe C1B C:Hem700 3.07 Fe NB C:Hem700 2.07 Fe FE C:Hem700 0.00 Fe C3C C:Hem700 4.27 Fe C3B C:Hem700 4.31 Fe C4D C:Hem700 3.07 Fe C1A C:Hem700 3.03 Fe N C:Cyn800 3.06 Fe C C:Cyn800 1.91 Fe O C:Hoh809 4.69 interactive model: Iron binding site 4 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2qrw. 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: Tyr36, D: His75, D: Phe88, D: Hem700, D: Cyn800, D: Hoh808, conact list: Atom Atom Distance (A) Fe OH D:Tyr36 4.81 Fe NE2 D:His75 2.12 Fe ND1 D:His75 4.22 Fe CD2 D:His75 3.05 Fe CE1 D:His75 3.14 Fe CG D:His75 4.21 Fe CE1 D:Phe88 4.72 Fe C2D D:Hem700 4.32 Fe NC D:Hem700 2.03 Fe CHB D:Hem700 3.44 Fe CHC D:Hem700 3.44 Fe C3D D:Hem700 4.30 Fe NA D:Hem700 1.98 Fe CHA D:Hem700 3.39 Fe C2A D:Hem700 4.23 Fe C1D D:Hem700 3.08 Fe C4A D:Hem700 3.03 Fe C4B D:Hem700 3.08 Fe C3A D:Hem700 4.23 Fe C4C D:Hem700 3.05 Fe C2B D:Hem700 4.29 Fe C1C D:Hem700 3.06 Fe C2C D:Hem700 4.28 Fe ND D:Hem700 2.06 Fe CHD D:Hem700 3.43 Fe C1B D:Hem700 3.07 Fe NB D:Hem700 2.04 Fe FE D:Hem700 0.00 Fe C3C D:Hem700 4.27 Fe C3B D:Hem700 4.29 Fe C4D D:Hem700 3.06 Fe C1A D:Hem700 3.01 Fe N D:Cyn800 3.03 Fe C D:Cyn800 1.98 Fe O D:Hoh808 4.75 interactive model: Iron binding site 5 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Iron in the PDB 2qrw. 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: Tyr36, E: His75, E: Phe88, E: Hem700, E: Cyn800, E: Hoh825, conact list: Atom Atom Distance (A) Fe OH E:Tyr36 4.80 Fe NE2 E:His75 2.08 Fe ND1 E:His75 4.17 Fe CD2 E:His75 3.02 Fe CE1 E:His75 3.08 Fe CG E:His75 4.18 Fe CE1 E:Phe88 4.73 Fe C2D E:Hem700 4.30 Fe NC E:Hem700 1.99 Fe CHB E:Hem700 3.40 Fe CHC E:Hem700 3.48 Fe C3D E:Hem700 4.32 Fe NA E:Hem700 2.01 Fe CHA E:Hem700 3.44 Fe C2A E:Hem700 4.25 Fe C1D E:Hem700 3.05 Fe C4A E:Hem700 3.03 Fe C4B E:Hem700 3.10 Fe C3A E:Hem700 4.24 Fe C4C E:Hem700 2.99 Fe C2B E:Hem700 4.28 Fe C1C E:Hem700 3.06 Fe C2C E:Hem700 4.25 Fe ND E:Hem700 2.07 Fe CHD E:Hem700 3.37 Fe C1B E:Hem700 3.04 Fe NB E:Hem700 2.05 Fe FE E:Hem700 0.00 Fe C3C E:Hem700 4.22 Fe C3B E:Hem700 4.30 Fe C4D E:Hem700 3.09 Fe C1A E:Hem700 3.05 Fe N E:Cyn800 2.85 Fe C E:Cyn800 2.37 Fe O E:Hoh825 4.71 interactive model: Iron binding site 6 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Iron in the PDB 2qrw. 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: Tyr36, F: His75, F: Phe88, F: Hem700, F: Cyn800, F: Hoh807, conact list: Atom Atom Distance (A) Fe OH F:Tyr36 4.76 Fe NE2 F:His75 2.14 Fe ND1 F:His75 4.25 Fe CD2 F:His75 3.03 Fe CE1 F:His75 3.18 Fe CG F:His75 4.21 Fe CE1 F:Phe88 4.74 Fe C2D F:Hem700 4.33 Fe NC F:Hem700 2.00 Fe CHB F:Hem700 3.46 Fe CHC F:Hem700 3.37 Fe C3D F:Hem700 4.31 Fe NA F:Hem700 1.97 Fe CHA F:Hem700 3.42 Fe C2A F:Hem700 4.21 Fe C1D F:Hem700 3.08 Fe C4A F:Hem700 3.02 Fe C4B F:Hem700 3.04 Fe C3A F:Hem700 4.22 Fe C4C F:Hem700 3.05 Fe C2B F:Hem700 4.29 Fe C1C F:Hem700 3.02 Fe C2C F:Hem700 4.25 Fe ND F:Hem700 2.07 Fe CHD F:Hem700 3.43 Fe C1B F:Hem700 3.08 Fe NB F:Hem700 2.04 Fe FE F:Hem700 0.00 Fe C3C F:Hem700 4.26 Fe C3B F:Hem700 4.27 Fe C4D F:Hem700 3.07 Fe C1A F:Hem700 3.01 Fe N F:Cyn800 3.10 Fe C F:Cyn800 2.00 Fe O F:Hoh807 4.75 interactive model: Iron binding site 7 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Iron in the PDB 2qrw. 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: G: Tyr36, G: His75, G: Phe88, G: Leu123, G: Hem700, G: Cyn800, G: Hoh944, conact list: Atom Atom Distance (A) Fe OH G:Tyr36 4.50 Fe NE2 G:His75 2.13 Fe ND1 G:His75 4.23 Fe CD2 G:His75 3.04 Fe CE1 G:His75 3.16 Fe CG G:His75 4.21 Fe CE1 G:Phe88 4.90 Fe CD1 G:Leu123 4.95 Fe C2D G:Hem700 4.34 Fe NC G:Hem700 1.97 Fe CHB G:Hem700 3.40 Fe CHC G:Hem700 3.42 Fe C3D G:Hem700 4.33 Fe NA G:Hem700 2.00 Fe CHA G:Hem700 3.45 Fe C2A G:Hem700 4.25 Fe C1D G:Hem700 3.09 Fe C4A G:Hem700 3.01 Fe C4B G:Hem700 3.07 Fe C3A G:Hem700 4.23 Fe C4C G:Hem700 2.99 Fe C2B G:Hem700 4.29 Fe C1C G:Hem700 3.02 Fe C2C G:Hem700 4.22 Fe ND G:Hem700 2.09 Fe CHD G:Hem700 3.42 Fe C1B G:Hem700 3.07 Fe NB G:Hem700 2.05 Fe FE G:Hem700 0.00 Fe C3C G:Hem700 4.20 Fe C3B G:Hem700 4.28 Fe C4D G:Hem700 3.10 Fe C1A G:Hem700 3.05 Fe N G:Cyn800 3.06 Fe C G:Cyn800 2.09 Fe O G:Hoh944 4.67 interactive model: Iron binding site 8 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Iron in the PDB 2qrw. 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: H: Tyr36, H: His75, H: Phe88, H: Leu123, H: Hem700, H: Cyn800, H: Hoh827, conact list: Atom Atom Distance (A) Fe OH H:Tyr36 4.53 Fe NE2 H:His75 2.12 Fe ND1 H:His75 4.24 Fe CD2 H:His75 3.03 Fe CE1 H:His75 3.16 Fe CG H:His75 4.21 Fe CE1 H:Phe88 4.74 Fe CD1 H:Leu123 4.94 Fe C2D H:Hem700 4.33 Fe NC H:Hem700 2.03 Fe CHB H:Hem700 3.44 Fe CHC H:Hem700 3.44 Fe C3D H:Hem700 4.31 Fe NA H:Hem700 2.01 Fe CHA H:Hem700 3.40 Fe C2A H:Hem700 4.25 Fe C1D H:Hem700 3.10 Fe C4A H:Hem700 3.05 Fe C4B H:Hem700 3.10 Fe C3A H:Hem700 4.26 Fe C4C H:Hem700 3.07 Fe C2B H:Hem700 4.32 Fe C1C H:Hem700 3.05 Fe C2C H:Hem700 4.27 Fe ND H:Hem700 2.09 Fe CHD H:Hem700 3.46 Fe C1B H:Hem700 3.09 Fe NB H:Hem700 2.09 Fe FE H:Hem700 0.00 Fe C3C H:Hem700 4.27 Fe C3B H:Hem700 4.32 Fe C4D H:Hem700 3.06 Fe C1A H:Hem700 3.04 Fe N H:Cyn800 2.96 Fe C H:Cyn800 1.79 Fe O H:Hoh827 4.67 interactive model: Iron binding site 9 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Iron in the PDB 2qrw. 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: I: Tyr36, I: His75, I: Phe88, I: Leu123, I: Hem700, I: Cyn800, I: Hoh806, conact list: Atom Atom Distance (A) Fe OH I:Tyr36 4.49 Fe NE2 I:His75 2.05 Fe ND1 I:His75 4.13 Fe CD2 I:His75 3.05 Fe CE1 I:His75 3.02 Fe CG I:His75 4.18 Fe CE1 I:Phe88 4.83 Fe CD1 I:Leu123 4.90 Fe C2D I:Hem700 4.35 Fe NC I:Hem700 2.03 Fe CHB I:Hem700 3.38 Fe CHC I:Hem700 3.48 Fe C3D I:Hem700 4.33 Fe NA I:Hem700 1.97 Fe CHA I:Hem700 3.40 Fe C2A I:Hem700 4.21 Fe C1D I:Hem700 3.11 Fe C4A I:Hem700 3.00 Fe C4B I:Hem700 3.10 Fe C3A I:Hem700 4.22 Fe C4C I:Hem700 3.03 Fe C2B I:Hem700 4.25 Fe C1C I:Hem700 3.08 Fe C2C I:Hem700 4.27 Fe ND I:Hem700 2.10 Fe CHD I:Hem700 3.43 Fe C1B I:Hem700 3.03 Fe NB I:Hem700 2.04 Fe FE I:Hem700 0.00 Fe C3C I:Hem700 4.24 Fe C3B I:Hem700 4.28 Fe C4D I:Hem700 3.08 Fe C1A I:Hem700 3.01 Fe N I:Cyn800 2.86 Fe C I:Cyn800 1.73 Fe O I:Hoh806 4.51 interactive model: Iron binding site 10 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Iron in the PDB 2qrw. 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: J: Tyr36, J: His75, J: Phe88, J: Leu123, J: Hem700, J: Cyn800, J: Hoh894, conact list: Atom Atom Distance (A) Fe OH J:Tyr36 4.50 Fe NE2 J:His75 2.11 Fe ND1 J:His75 4.22 Fe CD2 J:His75 3.04 Fe CE1 J:His75 3.14 Fe CG J:His75 4.21 Fe CE1 J:Phe88 4.79 Fe CD1 J:Leu123 4.91 Fe C2D J:Hem700 4.32 Fe NC J:Hem700 2.01 Fe CHB J:Hem700 3.44 Fe CHC J:Hem700 3.40 Fe C3D J:Hem700 4.28 Fe NA J:Hem700 1.96 Fe CHA J:Hem700 3.35 Fe C2A J:Hem700 4.19 Fe C1D J:Hem700 3.10 Fe C4A J:Hem700 3.03 Fe C4B J:Hem700 3.04 Fe C3A J:Hem700 4.22 Fe C4C J:Hem700 3.06 Fe C2B J:Hem700 4.26 Fe C1C J:Hem700 3.04 Fe C2C J:Hem700 4.27 Fe ND J:Hem700 2.07 Fe CHD J:Hem700 3.45 Fe C1B J:Hem700 3.05 Fe NB J:Hem700 2.03 Fe FE J:Hem700 0.00 Fe C3C J:Hem700 4.27 Fe C3B J:Hem700 4.27 Fe C4D J:Hem700 3.04 Fe C1A J:Hem700 2.96 Fe N J:Cyn800 3.16 Fe C J:Cyn800 2.01 Fe O J:Hoh894 4.64 interactive model: Iron binding site 11 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Iron in the PDB 2qrw. 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: K: Tyr36, K: His75, K: Phe88, K: Hem700, K: Cyn800, K: Hoh814, conact list: Atom Atom Distance (A) Fe OH K:Tyr36 4.49 Fe NE2 K:His75 2.06 Fe ND1 K:His75 4.18 Fe CD2 K:His75 2.99 Fe CE1 K:His75 3.10 Fe CG K:His75 4.17 Fe CE1 K:Phe88 4.77 Fe C2D K:Hem700 4.32 Fe NC K:Hem700 2.00 Fe CHB K:Hem700 3.40 Fe CHC K:Hem700 3.46 Fe C3D K:Hem700 4.31 Fe NA K:Hem700 1.99 Fe CHA K:Hem700 3.43 Fe C2A K:Hem700 4.23 Fe C1D K:Hem700 3.07 Fe C4A K:Hem700 3.03 Fe C4B K:Hem700 3.11 Fe C3A K:Hem700 4.25 Fe C4C K:Hem700 3.00 Fe C2B K:Hem700 4.31 Fe C1C K:Hem700 3.06 Fe C2C K:Hem700 4.26 Fe ND K:Hem700 2.08 Fe CHD K:Hem700 3.38 Fe C1B K:Hem700 3.07 Fe NB K:Hem700 2.07 Fe FE K:Hem700 0.00 Fe C3C K:Hem700 4.23 Fe C3B K:Hem700 4.32 Fe C4D K:Hem700 3.08 Fe C1A K:Hem700 3.02 Fe N K:Cyn800 3.24 Fe C K:Cyn800 2.21 Fe O K:Hoh814 4.66 interactive model: Iron binding site 12 out of 12 in 2qrw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Iron in the PDB 2qrw. 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: L: Tyr36, L: His75, L: Phe88, L: Hem700, L: Cyn800, L: Hoh813, conact list: Atom Atom Distance (A) Fe OH L:Tyr36 4.48 Fe NE2 L:His75 2.07 Fe ND1 L:His75 4.16 Fe CD2 L:His75 3.06 Fe CE1 L:His75 3.04 Fe CG L:His75 4.20 Fe CE1 L:Phe88 4.87 Fe C2D L:Hem700 4.27 Fe NC L:Hem700 2.01 Fe CHB L:Hem700 3.44 Fe CHC L:Hem700 3.48 Fe C3D L:Hem700 4.26 Fe NA L:Hem700 1.98 Fe CHA L:Hem700 3.38 Fe C2A L:Hem700 4.21 Fe C1D L:Hem700 3.04 Fe C4A L:Hem700 3.03 Fe C4B L:Hem700 3.11 Fe C3A L:Hem700 4.23 Fe C4C L:Hem700 3.00 Fe C2B L:Hem700 4.31 Fe C1C L:Hem700 3.08 Fe C2C L:Hem700 4.27 Fe ND L:Hem700 2.03 Fe CHD L:Hem700 3.38 Fe C1B L:Hem700 3.09 Fe NB L:Hem700 2.08 Fe FE L:Hem700 0.00 Fe C3C L:Hem700 4.23 Fe C3B L:Hem700 4.32 Fe C4D L:Hem700 3.03 Fe C1A L:Hem700 2.99 Fe N L:Cyn800 3.08 Fe C L:Cyn800 1.92 Fe O L:Hoh813 4.59 interactive model: