Iron in the structure of Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex With Phenacetin (pdb 3ebs)

The binding sites of Iron atom in the structure of Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex With Phenacetin (pdb code 3ebs). This binding sites where shown with 5.0 Angstroms radius around Iron atom. The 3ebs structure was solved by N.M.DEVORE, E.E.SCOTT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 87.0-2.1 Space group P1211 a (A) 70.850 b (A) 159.126 c (A) 103.993 alpha (°) 90.00 beta (°) 92.08 gamma (°) 90.00 Rfactor (%) 21.1 Rfree (%) 26.9 Iron Binding Sites: Iron binding site 1 out of 4 in 3ebs Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Iron in the PDB 3ebs. 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: Ala301, A: Cys439, A: Gly441, A: Hem500, A: N4e1, conact list: Atom Atom Distance (A) Fe CB A:Ala301 4.85 Fe CB A:Cys439 3.32 Fe SG A:Cys439 2.51 Fe C A:Cys439 4.92 Fe CA A:Cys439 4.10 Fe N A:Gly441 4.94 Fe C2D A:Hem500 4.39 Fe NC A:Hem500 1.98 Fe CHB A:Hem500 3.36 Fe CHC A:Hem500 3.44 Fe C3D A:Hem500 4.41 Fe NA A:Hem500 2.01 Fe CHA A:Hem500 3.52 Fe C2A A:Hem500 4.28 Fe C1D A:Hem500 3.14 Fe C4A A:Hem500 2.99 Fe C4B A:Hem500 3.10 Fe C3A A:Hem500 4.24 Fe C4C A:Hem500 3.04 Fe C2B A:Hem500 4.29 Fe C1C A:Hem500 3.02 Fe C2C A:Hem500 4.23 Fe ND A:Hem500 2.16 Fe CHD A:Hem500 3.43 Fe C1B A:Hem500 3.04 Fe NB A:Hem500 2.05 Fe FE A:Hem500 0.00 Fe C3C A:Hem500 4.25 Fe C3B A:Hem500 4.32 Fe C4D A:Hem500 3.19 Fe C1A A:Hem500 3.10 Fe C12 A:N4e1 4.54 Fe O4 A:N4e1 4.75 interactive model: Iron binding site 2 out of 4 in 3ebs Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Iron in the PDB 3ebs. 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: Ala301, B: Cys439, B: Gly441, B: Hem500, B: N4e1, conact list: Atom Atom Distance (A) Fe CB B:Ala301 4.94 Fe CB B:Cys439 3.29 Fe SG B:Cys439 2.57 Fe C B:Cys439 4.87 Fe CA B:Cys439 4.19 Fe N B:Gly441 4.86 Fe C2D B:Hem500 4.37 Fe NC B:Hem500 1.93 Fe CHB B:Hem500 3.48 Fe CHC B:Hem500 3.37 Fe C3D B:Hem500 4.34 Fe NA B:Hem500 2.08 Fe CHA B:Hem500 3.43 Fe C2A B:Hem500 4.33 Fe C1D B:Hem500 3.12 Fe C4A B:Hem500 3.13 Fe C4B B:Hem500 3.04 Fe C3A B:Hem500 4.35 Fe C4C B:Hem500 2.97 Fe C2B B:Hem500 4.31 Fe C1C B:Hem500 2.97 Fe C2C B:Hem500 4.18 Fe ND B:Hem500 2.09 Fe CHD B:Hem500 3.42 Fe C1B B:Hem500 3.08 Fe NB B:Hem500 2.01 Fe FE B:Hem500 0.00 Fe C3C B:Hem500 4.17 Fe C3B B:Hem500 4.29 Fe C4D B:Hem500 3.09 Fe C1A B:Hem500 3.09 Fe C5 B:N4e1 4.90 Fe C12 B:N4e1 4.00 Fe C13 B:N4e1 3.17 Fe O4 B:N4e1 4.65 interactive model: Iron binding site 3 out of 4 in 3ebs Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Iron in the PDB 3ebs. 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: Ala301, C: Cys439, C: Gly441, C: Hem500, conact list: Atom Atom Distance (A) Fe CB C:Ala301 4.88 Fe CB C:Cys439 3.39 Fe SG C:Cys439 2.52 Fe C C:Cys439 4.95 Fe CA C:Cys439 4.18 Fe N C:Gly441 4.73 Fe CA C:Gly441 4.93 Fe C2D C:Hem500 4.23 Fe NC C:Hem500 2.04 Fe CHB C:Hem500 3.53 Fe CHC C:Hem500 3.42 Fe C3D C:Hem500 4.23 Fe NA C:Hem500 2.13 Fe CHA C:Hem500 3.42 Fe C2A C:Hem500 4.39 Fe C1D C:Hem500 3.00 Fe C4A C:Hem500 3.18 Fe C4B C:Hem500 3.10 Fe C3A C:Hem500 4.40 Fe C4C C:Hem500 3.03 Fe C2B C:Hem500 4.36 Fe C1C C:Hem500 3.04 Fe C2C C:Hem500 4.26 Fe ND C:Hem500 2.00 Fe CHD C:Hem500 3.36 Fe C1B C:Hem500 3.15 Fe NB C:Hem500 2.10 Fe FE C:Hem500 0.00 Fe C3C C:Hem500 4.27 Fe C3B C:Hem500 4.35 Fe C4D C:Hem500 3.02 Fe C1A C:Hem500 3.13 interactive model: Iron binding site 4 out of 4 in 3ebs Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Iron in the PDB 3ebs. 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: Cys439, D: Gly441, D: Hem500, D: N4e1, conact list: Atom Atom Distance (A) Fe CB D:Cys439 3.34 Fe SG D:Cys439 2.62 Fe CA D:Cys439 4.27 Fe N D:Gly441 4.83 Fe CA D:Gly441 4.94 Fe C2D D:Hem500 4.37 Fe NC D:Hem500 2.10 Fe CHB D:Hem500 3.37 Fe CHC D:Hem500 3.48 Fe C3D D:Hem500 4.35 Fe NA D:Hem500 1.95 Fe CHA D:Hem500 3.39 Fe C2A D:Hem500 4.21 Fe C1D D:Hem500 3.13 Fe C4A D:Hem500 2.98 Fe C4B D:Hem500 3.13 Fe C3A D:Hem500 4.19 Fe C4C D:Hem500 3.12 Fe C2B D:Hem500 4.30 Fe C1C D:Hem500 3.10 Fe C2C D:Hem500 4.31 Fe ND D:Hem500 2.12 Fe CHD D:Hem500 3.47 Fe C1B D:Hem500 3.06 Fe NB D:Hem500 2.07 Fe FE D:Hem500 0.00 Fe C3C D:Hem500 4.33 Fe C3B D:Hem500 4.35 Fe C4D D:Hem500 3.11 Fe C1A D:Hem500 2.99 Fe C12 D:N4e1 4.26 Fe C13 D:N4e1 3.13 Fe O4 D:N4e1 4.89 interactive model: