Fluorine in the structure of Human Aldose Reductase Complexed With Inhibitor Zopolrestat After Six Days Soaking. (pdb 2fz9)

The binding sites of Fluorine atom in the structure of Human Aldose Reductase Complexed With Inhibitor Zopolrestat After Six Days Soaking. (pdb code 2fz9). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 2fz9 structure was solved by H.STEUBER, M.ZENTGRAF, C.GERLACH, C.A.SOTRIFFER, A.HEINE, G.KLEBE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-1.6 Space group P1211 a (A) 49.450 b (A) 67.100 c (A) 47.300 alpha (°) 90.00 beta (°) 92.43 gamma (°) 90.00 Rfactor (%) 16.6 Rfree (%) 22.7 Fluorine Binding Sites: Fluorine binding site 1 out of 3 in 2fz9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2fz9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Trp111, A: Pro112, A: Thr113, A: Asp308, A: Tyr309, A: Pro310, A: Zst600, conact list: Atom Atom Distance (A) F CB A:Trp111 4.11 F CD2 A:Trp111 4.10 F CE3 A:Trp111 3.35 F CG A:Trp111 4.46 F CZ3 A:Trp111 4.07 F N A:Pro112 4.81 F CD A:Pro112 4.29 F CG A:Pro112 4.55 F N A:Thr113 4.48 F CB A:Thr113 3.74 F CG2 A:Thr113 3.20 F OG1 A:Thr113 3.00 F CA A:Thr113 4.78 F O A:Asp308 4.93 F CD1 A:Tyr309 4.67 F CA A:Tyr309 4.62 F N A:Pro310 4.66 F CD A:Pro310 3.37 F CG A:Pro310 4.10 F C12 A:Zst600 4.56 F C19 A:Zst600 1.34 F C11 A:Zst600 4.77 F C14 A:Zst600 2.80 F F2 A:Zst600 2.12 F C16 A:Zst600 3.43 F C13 A:Zst600 4.10 F F3 A:Zst600 2.08 F F1 A:Zst600 0.00 F C15 A:Zst600 2.33 interactive model: Fluorine binding site 2 out of 3 in 2fz9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2fz9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr113, A: Phe115, A: Cys303, A: His306, A: Tyr309, A: Pro310, A: Zst600, conact list: Atom Atom Distance (A) F CB A:Thr113 3.83 F CG2 A:Thr113 3.24 F OG1 A:Thr113 3.41 F CZ A:Phe115 4.81 F CE1 A:Phe115 4.73 F O A:Cys303 3.72 F CB A:Cys303 3.00 F SG A:Cys303 3.78 F C A:Cys303 4.25 F CA A:Cys303 4.21 F CB A:His306 4.74 F CB A:Tyr309 4.81 F CD1 A:Tyr309 3.85 F CE1 A:Tyr309 4.49 F CG A:Tyr309 4.82 F CA A:Tyr309 4.55 F CD A:Pro310 4.46 F C12 A:Zst600 4.61 F C19 A:Zst600 1.30 F C11 A:Zst600 4.90 F C14 A:Zst600 3.00 F F2 A:Zst600 0.00 F C16 A:Zst600 3.42 F C13 A:Zst600 4.29 F F3 A:Zst600 2.12 F F1 A:Zst600 2.12 F C15 A:Zst600 2.40 interactive model: Fluorine binding site 3 out of 3 in 2fz9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2fz9. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Trp111, A: Thr113, A: Cys303, A: Tyr309, A: Pro310, A: Phe311, A: Zst600, conact list: Atom Atom Distance (A) F CE3 A:Trp111 4.14 F CZ3 A:Trp111 4.16 F CG2 A:Thr113 4.54 F OG1 A:Thr113 4.82 F O A:Cys303 4.74 F CB A:Cys303 4.22 F CB A:Tyr309 4.67 F CD1 A:Tyr309 3.08 F CZ A:Tyr309 4.39 F C A:Tyr309 4.89 F CE1 A:Tyr309 3.26 F CG A:Tyr309 4.14 F CA A:Tyr309 4.40 F N A:Pro310 4.42 F CD A:Pro310 3.19 F CG A:Pro310 4.01 F CE2 A:Phe311 4.64 F CD2 A:Phe311 4.80 F C12 A:Zst600 4.11 F C19 A:Zst600 1.32 F C11 A:Zst600 4.87 F C14 A:Zst600 3.58 F F2 A:Zst600 2.12 F C16 A:Zst600 2.71 F C13 A:Zst600 4.73 F F3 A:Zst600 0.00 F F1 A:Zst600 2.08 F C15 A:Zst600 2.35 interactive model: