Iron in the structure of X-Ray Structure of CYP51 From Trypanosoma Brucei In Complex With Posaconazole in Two Different Conformations (pdb 2x2n)

The binding sites of Iron atom in the structure of X-Ray Structure of CYP51 From Trypanosoma Brucei In Complex With Posaconazole in Two Different Conformations (pdb code 2x2n). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 2x2n structure was solved by C.-K.CHEN, S.S.F.LEUNG, C.GUILBERT, M.JACOBSON, J.H.MCKERROW, L.M.PODUST, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 102.9-2.6 Space group C121 a (A) 199.892 b (A) 114.527 c (A) 138.087 alpha (°) 90.00 beta (°) 131.83 gamma (°) 90.00 Rfactor (%) 19.1 Rfree (%) 26.4 Iron Binding Sites: Iron binding site 1 out of 4 in 2x2n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 2x2n. 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: Cys422, A: Ile423, A: Gly424, A: Hem1479, A: X2n1480, conact list: Atom Atom Distance (A) Fe CB A:Cys422 3.30 Fe SG A:Cys422 2.21 Fe C A:Cys422 4.89 Fe CA A:Cys422 4.11 Fe N A:Ile423 4.92 Fe N A:Gly424 4.94 Fe C2D A:Hem1479 4.28 Fe NC A:Hem1479 2.05 Fe CHB A:Hem1479 3.38 Fe CHC A:Hem1479 3.39 Fe C3D A:Hem1479 4.27 Fe NA A:Hem1479 2.00 Fe CHA A:Hem1479 3.41 Fe C2A A:Hem1479 4.24 Fe C1D A:Hem1479 3.05 Fe C4A A:Hem1479 3.03 Fe C4B A:Hem1479 2.92 Fe C3A A:Hem1479 4.27 Fe C4C A:Hem1479 3.07 Fe C2B A:Hem1479 4.17 Fe C1C A:Hem1479 3.08 Fe C2C A:Hem1479 4.33 Fe ND A:Hem1479 2.03 Fe CHD A:Hem1479 3.44 Fe C1B A:Hem1479 2.95 Fe NB A:Hem1479 1.91 Fe FE A:Hem1479 0.00 Fe C3C A:Hem1479 4.30 Fe C3B A:Hem1479 4.11 Fe C4D A:Hem1479 3.02 Fe C1A A:Hem1479 3.04 Fe NBE A:X2n1480 4.18 Fe CAS A:X2n1480 3.04 Fe NBV A:X2n1480 4.14 Fe NBD A:X2n1480 2.06 Fe CAQ A:X2n1480 3.04 interactive model: Iron binding site 2 out of 4 in 2x2n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 2x2n. 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: Cys422, B: Ile423, B: Gly424, B: Hem1478, B: X2n1479, conact list: Atom Atom Distance (A) Fe CB B:Cys422 3.45 Fe SG B:Cys422 2.33 Fe CA B:Cys422 4.28 Fe N B:Ile423 4.99 Fe N B:Gly424 4.96 Fe C2D B:Hem1478 4.20 Fe NC B:Hem1478 1.94 Fe CHB B:Hem1478 3.48 Fe CHC B:Hem1478 3.41 Fe C3D B:Hem1478 4.20 Fe NA B:Hem1478 2.00 Fe CHA B:Hem1478 3.34 Fe C2A B:Hem1478 4.27 Fe C1D B:Hem1478 2.98 Fe C4A B:Hem1478 3.05 Fe C4B B:Hem1478 3.04 Fe C3A B:Hem1478 4.27 Fe C4C B:Hem1478 2.92 Fe C2B B:Hem1478 4.35 Fe C1C B:Hem1478 3.03 Fe C2C B:Hem1478 4.24 Fe ND B:Hem1478 1.96 Fe CHD B:Hem1478 3.31 Fe C1B B:Hem1478 3.14 Fe NB B:Hem1478 2.07 Fe FE B:Hem1478 0.00 Fe C3C B:Hem1478 4.16 Fe C3B B:Hem1478 4.28 Fe C4D B:Hem1478 2.96 Fe C1A B:Hem1478 3.01 Fe NBE B:X2n1479 4.07 Fe CAS B:X2n1479 2.90 Fe NBV B:X2n1479 4.00 Fe NBD B:X2n1479 1.95 Fe CAQ B:X2n1479 2.96 interactive model: Iron binding site 3 out of 4 in 2x2n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 2x2n. 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: Cys422, C: Ile423, C: Gly424, C: Hem1478, C: X2n1479, conact list: Atom Atom Distance (A) Fe CB C:Cys422 3.38 Fe SG C:Cys422 2.17 Fe C C:Cys422 4.98 Fe CA C:Cys422 4.21 Fe N C:Ile423 4.94 Fe N C:Gly424 4.93 Fe C2D C:Hem1478 4.29 Fe NC C:Hem1478 2.07 Fe CHB C:Hem1478 3.43 Fe CHC C:Hem1478 3.25 Fe C3D C:Hem1478 4.19 Fe NA C:Hem1478 2.00 Fe CHA C:Hem1478 3.26 Fe C2A C:Hem1478 4.23 Fe C1D C:Hem1478 3.11 Fe C4A C:Hem1478 3.08 Fe C4B C:Hem1478 2.85 Fe C3A C:Hem1478 4.27 Fe C4C C:Hem1478 3.19 Fe C2B C:Hem1478 4.19 Fe C1C C:Hem1478 2.97 Fe C2C C:Hem1478 4.23 Fe ND C:Hem1478 1.99 Fe CHD C:Hem1478 3.57 Fe C1B C:Hem1478 3.01 Fe NB C:Hem1478 1.89 Fe FE C:Hem1478 0.00 Fe C3C C:Hem1478 4.33 Fe C3B C:Hem1478 4.10 Fe C4D C:Hem1478 2.90 Fe C1A C:Hem1478 2.97 Fe NBE C:X2n1479 4.01 Fe CAS C:X2n1479 2.91 Fe NBV C:X2n1479 4.00 Fe NBD C:X2n1479 1.90 Fe CAQ C:X2n1479 2.87 interactive model: Iron binding site 4 out of 4 in 2x2n Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 2x2n. 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: Cys422, D: Ile423, D: Gly424, D: Hem1478, D: X2n1479, conact list: Atom Atom Distance (A) Fe CB D:Cys422 3.25 Fe SG D:Cys422 2.34 Fe C D:Cys422 4.79 Fe CA D:Cys422 3.90 Fe N D:Ile423 4.82 Fe N D:Gly424 4.93 Fe C2D D:Hem1478 4.26 Fe NC D:Hem1478 2.05 Fe CHB D:Hem1478 3.33 Fe CHC D:Hem1478 3.42 Fe C3D D:Hem1478 4.22 Fe NA D:Hem1478 1.95 Fe CHA D:Hem1478 3.33 Fe C2A D:Hem1478 4.22 Fe C1D D:Hem1478 3.02 Fe C4A D:Hem1478 2.97 Fe C4B D:Hem1478 3.04 Fe C3A D:Hem1478 4.21 Fe C4C D:Hem1478 3.07 Fe C2B D:Hem1478 4.24 Fe C1C D:Hem1478 3.07 Fe C2C D:Hem1478 4.30 Fe ND D:Hem1478 1.98 Fe CHD D:Hem1478 3.41 Fe C1B D:Hem1478 2.99 Fe NB D:Hem1478 1.98 Fe FE D:Hem1478 0.00 Fe C3C D:Hem1478 4.28 Fe C3B D:Hem1478 4.24 Fe C4D D:Hem1478 2.97 Fe C1A D:Hem1478 2.99 Fe NBE D:X2n1479 4.11 Fe CAS D:X2n1479 2.95 Fe NBV D:X2n1479 4.06 Fe NBD D:X2n1479 1.98 Fe CAQ D:X2n1479 2.98 interactive model: