Iron in the structure of Competitive Replacement Of Thioridazine By Prinomastat in Crystals of Cytochrome P450 2D6 (pdb 3tda)

The binding sites of Iron atom in the structure of Competitive Replacement Of Thioridazine By Prinomastat in Crystals of Cytochrome P450 2D6 (pdb code 3tda). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3tda structure was solved by A WANG, C.D.STOUT, E.F.JOHNSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 42.0-2.7 Space group P212121 a (A) 57.050 b (A) 192.740 c (A) 247.460 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.7 Rfree (%) 25.5 Iron Binding Sites: Iron binding site 1 out of 4 in 3tda Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3tda. 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: Thr309, A: Cys443, A: Gly445, A: Hem800, A: Pn0503, conact list: Atom Atom Distance (A) Fe CG2 A:Thr309 4.83 Fe CB A:Cys443 3.44 Fe SG A:Cys443 2.32 Fe CA A:Cys443 4.20 Fe N A:Gly445 4.93 Fe C2D A:Hem800 4.25 Fe NC A:Hem800 2.05 Fe CHB A:Hem800 3.33 Fe CHC A:Hem800 3.27 Fe C3D A:Hem800 4.28 Fe NA A:Hem800 2.06 Fe CHA A:Hem800 3.37 Fe C2A A:Hem800 4.26 Fe C1D A:Hem800 3.05 Fe C4A A:Hem800 3.03 Fe C4B A:Hem800 3.00 Fe C3A A:Hem800 4.24 Fe C4C A:Hem800 3.06 Fe C2B A:Hem800 4.27 Fe C1C A:Hem800 3.02 Fe C2C A:Hem800 4.22 Fe ND A:Hem800 2.09 Fe CHD A:Hem800 3.36 Fe C1B A:Hem800 3.04 Fe NB A:Hem800 2.04 Fe FE A:Hem800 0.00 Fe C3C A:Hem800 4.25 Fe C3B A:Hem800 4.25 Fe C4D A:Hem800 3.07 Fe C1A A:Hem800 3.07 Fe C12 A:Pn0503 4.53 Fe N2 A:Pn0503 2.19 Fe C11 A:Pn0503 4.95 Fe C14 A:Pn0503 2.92 Fe C13 A:Pn0503 3.25 Fe C15 A:Pn0503 4.31 interactive model: Iron binding site 2 out of 4 in 3tda Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3tda. 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: Thr309, B: Cys443, B: Gly445, B: Hem800, B: Pn0503, conact list: Atom Atom Distance (A) Fe CG2 B:Thr309 4.76 Fe CB B:Cys443 3.56 Fe SG B:Cys443 2.37 Fe CA B:Cys443 4.31 Fe N B:Gly445 4.89 Fe C2D B:Hem800 4.24 Fe NC B:Hem800 2.04 Fe CHB B:Hem800 3.33 Fe CHC B:Hem800 3.28 Fe C3D B:Hem800 4.26 Fe NA B:Hem800 2.05 Fe CHA B:Hem800 3.36 Fe C2A B:Hem800 4.27 Fe C1D B:Hem800 3.03 Fe C4A B:Hem800 3.03 Fe C4B B:Hem800 3.01 Fe C3A B:Hem800 4.25 Fe C4C B:Hem800 3.05 Fe C2B B:Hem800 4.27 Fe C1C B:Hem800 3.01 Fe C2C B:Hem800 4.21 Fe ND B:Hem800 2.08 Fe CHD B:Hem800 3.35 Fe C1B B:Hem800 3.04 Fe NB B:Hem800 2.05 Fe FE B:Hem800 0.00 Fe C3C B:Hem800 4.25 Fe C3B B:Hem800 4.25 Fe C4D B:Hem800 3.05 Fe C1A B:Hem800 3.06 Fe C12 B:Pn0503 4.60 Fe N2 B:Pn0503 2.25 Fe C14 B:Pn0503 3.00 Fe C13 B:Pn0503 3.30 Fe C15 B:Pn0503 4.40 interactive model: Iron binding site 3 out of 4 in 3tda Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3tda. 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: Thr309, C: Cys443, C: Leu444, C: Gly445, C: Hem800, C: Pn0503, conact list: Atom Atom Distance (A) Fe CG2 C:Thr309 4.76 Fe CB C:Cys443 3.32 Fe SG C:Cys443 2.25 Fe C C:Cys443 4.88 Fe CA C:Cys443 4.11 Fe N C:Leu444 4.98 Fe N C:Gly445 4.82 Fe C2D C:Hem800 4.24 Fe NC C:Hem800 2.06 Fe CHB C:Hem800 3.33 Fe CHC C:Hem800 3.30 Fe C3D C:Hem800 4.26 Fe NA C:Hem800 2.06 Fe CHA C:Hem800 3.35 Fe C2A C:Hem800 4.27 Fe C1D C:Hem800 3.03 Fe C4A C:Hem800 3.04 Fe C4B C:Hem800 3.01 Fe C3A C:Hem800 4.26 Fe C4C C:Hem800 3.07 Fe C2B C:Hem800 4.27 Fe C1C C:Hem800 3.02 Fe C2C C:Hem800 4.25 Fe ND C:Hem800 2.07 Fe CHD C:Hem800 3.36 Fe C1B C:Hem800 3.04 Fe NB C:Hem800 2.05 Fe FE C:Hem800 0.00 Fe C3C C:Hem800 4.29 Fe C3B C:Hem800 4.25 Fe C4D C:Hem800 3.05 Fe C1A C:Hem800 3.06 Fe C12 C:Pn0503 4.73 Fe N2 C:Pn0503 2.37 Fe C14 C:Pn0503 3.00 Fe C13 C:Pn0503 3.46 Fe C15 C:Pn0503 4.41 interactive model: Iron binding site 4 out of 4 in 3tda Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3tda. 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: Thr309, D: Cys443, D: Hem800, D: Pn0503, conact list: Atom Atom Distance (A) Fe CG2 D:Thr309 4.72 Fe CB D:Cys443 3.42 Fe SG D:Cys443 2.20 Fe C D:Cys443 5.00 Fe CA D:Cys443 4.20 Fe C2D D:Hem800 4.21 Fe NC D:Hem800 2.05 Fe CHB D:Hem800 3.31 Fe CHC D:Hem800 3.29 Fe C3D D:Hem800 4.24 Fe NA D:Hem800 2.06 Fe CHA D:Hem800 3.37 Fe C2A D:Hem800 4.30 Fe C1D D:Hem800 3.01 Fe C4A D:Hem800 3.03 Fe C4B D:Hem800 3.01 Fe C3A D:Hem800 4.26 Fe C4C D:Hem800 3.07 Fe C2B D:Hem800 4.28 Fe C1C D:Hem800 3.02 Fe C2C D:Hem800 4.24 Fe ND D:Hem800 2.07 Fe CHD D:Hem800 3.35 Fe C1B D:Hem800 3.04 Fe NB D:Hem800 2.05 Fe FE D:Hem800 0.00 Fe C3C D:Hem800 4.27 Fe C3B D:Hem800 4.27 Fe C4D D:Hem800 3.04 Fe C1A D:Hem800 3.08 Fe C12 D:Pn0503 4.58 Fe N2 D:Pn0503 2.23 Fe C11 D:Pn0503 4.98 Fe C14 D:Pn0503 2.93 Fe C13 D:Pn0503 3.31 Fe C15 D:Pn0503 4.32 interactive model: