Iron in the structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex With the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One (pdb 3tik)

The binding sites of Iron atom in the structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex With the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One (pdb code 3tik). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3tik structure was solved by T.Y.HARGROVE, Z.WAWRZAK, J.M.KRAUS, M.H.GELB, F.S.BUCKNER, M.R.WATERMAN, G.I.LEPESHEVA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.0-2.0 Space group P1 a (A) 59.722 b (A) 79.715 c (A) 117.521 alpha (°) 74.47 beta (°) 81.58 gamma (°) 68.05 Rfactor (%) 18.6 Rfree (%) 24.3 Iron Binding Sites: Iron binding site 1 out of 4 in 3tik Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3tik. 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: Ala291, A: Cys422, A: Ile423, A: Gly424, A: Hem482, A: Jkf490, conact list: Atom Atom Distance (A) Fe CB A:Ala291 4.79 Fe CB A:Cys422 3.38 Fe SG A:Cys422 2.32 Fe C A:Cys422 4.81 Fe CA A:Cys422 4.02 Fe N A:Ile423 4.87 Fe N A:Gly424 4.81 Fe C2D A:Hem482 4.29 Fe NC A:Hem482 2.02 Fe CHB A:Hem482 3.40 Fe CHC A:Hem482 3.44 Fe C3D A:Hem482 4.31 Fe NA A:Hem482 1.99 Fe CHA A:Hem482 3.43 Fe C2A A:Hem482 4.24 Fe C1D A:Hem482 3.05 Fe C4A A:Hem482 3.02 Fe C4B A:Hem482 3.03 Fe C3A A:Hem482 4.24 Fe C4C A:Hem482 3.03 Fe C2B A:Hem482 4.27 Fe C1C A:Hem482 3.09 Fe C2C A:Hem482 4.31 Fe ND A:Hem482 2.05 Fe CHD A:Hem482 3.39 Fe C1B A:Hem482 3.04 Fe NB A:Hem482 2.01 Fe FE A:Hem482 0.00 Fe C3C A:Hem482 4.27 Fe C3B A:Hem482 4.25 Fe C4D A:Hem482 3.08 Fe C1A A:Hem482 3.03 Fe NBH A:Jkf490 4.12 Fe CAR A:Jkf490 2.96 Fe CBD A:Jkf490 4.16 Fe NAU A:Jkf490 2.05 Fe CAP A:Jkf490 3.10 interactive model: Iron binding site 2 out of 4 in 3tik Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3tik. 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: Ala291, B: Cys422, B: Ile423, B: Gly424, B: Hem482, B: Jkf490, conact list: Atom Atom Distance (A) Fe CB B:Ala291 4.70 Fe CB B:Cys422 3.38 Fe SG B:Cys422 2.29 Fe C B:Cys422 4.85 Fe CA B:Cys422 4.08 Fe N B:Ile423 4.85 Fe N B:Gly424 4.79 Fe C2D B:Hem482 4.28 Fe NC B:Hem482 2.00 Fe CHB B:Hem482 3.38 Fe CHC B:Hem482 3.45 Fe C3D B:Hem482 4.31 Fe NA B:Hem482 2.05 Fe CHA B:Hem482 3.49 Fe C2A B:Hem482 4.31 Fe C1D B:Hem482 3.02 Fe C4A B:Hem482 3.04 Fe C4B B:Hem482 3.05 Fe C3A B:Hem482 4.28 Fe C4C B:Hem482 3.00 Fe C2B B:Hem482 4.25 Fe C1C B:Hem482 3.07 Fe C2C B:Hem482 4.27 Fe ND B:Hem482 2.05 Fe CHD B:Hem482 3.36 Fe C1B B:Hem482 3.02 Fe NB B:Hem482 2.01 Fe FE B:Hem482 0.00 Fe C3C B:Hem482 4.24 Fe C3B B:Hem482 4.25 Fe C4D B:Hem482 3.10 Fe C1A B:Hem482 3.11 Fe NBH B:Jkf490 4.16 Fe CAR B:Jkf490 3.04 Fe CBD B:Jkf490 4.14 Fe NAU B:Jkf490 2.05 Fe CAP B:Jkf490 3.03 interactive model: Iron binding site 3 out of 4 in 3tik Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3tik. 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: Ala291, C: Cys422, C: Ile423, C: Gly424, C: Hem482, C: Jkf490, conact list: Atom Atom Distance (A) Fe CB C:Ala291 4.77 Fe CB C:Cys422 3.29 Fe SG C:Cys422 2.30 Fe C C:Cys422 4.78 Fe CA C:Cys422 4.06 Fe N C:Ile423 4.81 Fe N C:Gly424 4.74 Fe C2D C:Hem482 4.28 Fe NC C:Hem482 2.00 Fe CHB C:Hem482 3.42 Fe CHC C:Hem482 3.41 Fe C3D C:Hem482 4.30 Fe NA C:Hem482 2.05 Fe CHA C:Hem482 3.46 Fe C2A C:Hem482 4.31 Fe C1D C:Hem482 3.04 Fe C4A C:Hem482 3.04 Fe C4B C:Hem482 3.03 Fe C3A C:Hem482 4.27 Fe C4C C:Hem482 3.03 Fe C2B C:Hem482 4.28 Fe C1C C:Hem482 3.04 Fe C2C C:Hem482 4.26 Fe ND C:Hem482 2.06 Fe CHD C:Hem482 3.40 Fe C1B C:Hem482 3.07 Fe NB C:Hem482 2.03 Fe FE C:Hem482 0.00 Fe C3C C:Hem482 4.25 Fe C3B C:Hem482 4.26 Fe C4D C:Hem482 3.08 Fe C1A C:Hem482 3.09 Fe NBH C:Jkf490 4.13 Fe CAR C:Jkf490 2.97 Fe CBD C:Jkf490 4.19 Fe NAU C:Jkf490 2.09 Fe CAP C:Jkf490 3.13 interactive model: Iron binding site 4 out of 4 in 3tik Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3tik. 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: Ala291, D: Cys422, D: Ile423, D: Gly424, D: Hem482, D: Jkf490, conact list: Atom Atom Distance (A) Fe CB D:Ala291 4.70 Fe CB D:Cys422 3.38 Fe SG D:Cys422 2.30 Fe C D:Cys422 4.79 Fe CA D:Cys422 4.01 Fe N D:Ile423 4.82 Fe N D:Gly424 4.77 Fe C2D D:Hem482 4.30 Fe NC D:Hem482 2.02 Fe CHB D:Hem482 3.39 Fe CHC D:Hem482 3.43 Fe C3D D:Hem482 4.29 Fe NA D:Hem482 2.03 Fe CHA D:Hem482 3.43 Fe C2A D:Hem482 4.28 Fe C1D D:Hem482 3.06 Fe C4A D:Hem482 3.02 Fe C4B D:Hem482 3.04 Fe C3A D:Hem482 4.26 Fe C4C D:Hem482 3.04 Fe C2B D:Hem482 4.26 Fe C1C D:Hem482 3.06 Fe C2C D:Hem482 4.28 Fe ND D:Hem482 2.05 Fe CHD D:Hem482 3.43 Fe C1B D:Hem482 3.04 Fe NB D:Hem482 2.01 Fe FE D:Hem482 0.00 Fe C3C D:Hem482 4.25 Fe C3B D:Hem482 4.25 Fe C4D D:Hem482 3.06 Fe C1A D:Hem482 3.07 Fe NBH D:Jkf490 4.23 Fe CAR D:Jkf490 3.08 Fe CBD D:Jkf490 4.26 Fe NAU D:Jkf490 2.16 Fe CAP D:Jkf490 3.19 interactive model: