Fluorine in the structure of Crystal Structure Of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed With Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution (pdb 1axg)

The binding sites of Fluorine atom in the structure of Crystal Structure Of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed With Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution (pdb code 1axg). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 1axg structure was solved by T.D.COLBY, J.K.CHIN, B.J.BAHNSON, B.M.GOLDSTEIN, J.P.KLINMAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.5 Space group P1 a (A) 44.348 b (A) 86.734 c (A) 90.635 alpha (°) 102.66 beta (°) 99.24 gamma (°) 101.63 Rfactor (%) 21.4 Rfree (%) 29.4 Fluorine Binding Sites: Fluorine binding site 1 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 1axg. 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: Ser48, A: Leu57, A: His67, A: Phe93, A: Leu116, A: Phe140, A: Leu141, A: Zn401, A: Etf404, conact list: Atom Atom Distance (A) F CB A:Ser48 3.53 F OG A:Ser48 3.68 F CA A:Ser48 4.93 F CD2 A:Leu57 4.07 F NE2 A:His67 4.29 F ND1 A:His67 4.73 F CD2 A:His67 4.58 F CE1 A:His67 4.39 F CG A:His67 4.85 F CD1 A:Phe93 4.53 F CE1 A:Phe93 4.54 F CD1 A:Leu116 4.22 F CE2 A:Phe140 4.82 F CZ A:Phe140 4.26 F CD1 A:Leu141 3.18 F CD2 A:Leu141 4.86 F CG A:Leu141 4.44 F ZN A:Zn401 4.75 F O A:Etf404 2.79 F C1 A:Etf404 1.35 F F2 A:Etf404 2.17 F F3 A:Etf404 2.18 F F1 A:Etf404 0.00 F C2 A:Etf404 2.37 interactive model: Fluorine binding site 2 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 1axg. 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: Ser48, A: Leu57, A: Leu116, A: Val294, A: Nad403, A: Etf404, conact list: Atom Atom Distance (A) F CB A:Ser48 3.72 F OG A:Ser48 3.14 F CA A:Ser48 4.98 F CD1 A:Leu57 4.92 F CD2 A:Leu57 4.39 F CD1 A:Leu116 4.26 F CD2 A:Leu116 4.85 F CB A:Val294 4.47 F CG2 A:Val294 3.21 F CG1 A:Val294 4.81 F O7N A:Nad403 4.86 F O2D A:Nad403 4.68 F C7N A:Nad403 4.70 F C2N A:Nad403 4.48 F C3N A:Nad403 4.55 F O A:Etf404 2.77 F C1 A:Etf404 1.35 F F2 A:Etf404 0.00 F F3 A:Etf404 2.16 F F1 A:Etf404 2.17 F C2 A:Etf404 2.36 interactive model: Fluorine binding site 3 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 1axg. 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: Ser48, A: Phe93, A: Leu116, A: Leu141, A: Val294, A: Ile318, A: Nad403, A: Etf404, conact list: Atom Atom Distance (A) F OG A:Ser48 4.97 F CD1 A:Phe93 3.86 F CZ A:Phe93 4.46 F CE1 A:Phe93 3.53 F CG A:Phe93 4.99 F CB A:Leu116 4.84 F CD1 A:Leu116 3.14 F CD2 A:Leu116 3.44 F CG A:Leu116 3.90 F CD1 A:Leu141 3.77 F CD2 A:Leu141 4.92 F CG A:Leu141 4.98 F CG2 A:Val294 5.00 F CD1 A:Ile318 4.75 F CG2 A:Ile318 4.37 F O7N A:Nad403 4.63 F C7N A:Nad403 5.00 F O A:Etf404 3.52 F C1 A:Etf404 1.34 F F2 A:Etf404 2.16 F F3 A:Etf404 0.00 F F1 A:Etf404 2.18 F C2 A:Etf404 2.30 interactive model: Fluorine binding site 4 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Fluorine in the PDB 1axg. 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: B: Phe93, B: Leu116, B: Leu141, B: Ile318, B: Etf404, B: Hoh436, conact list: Atom Atom Distance (A) F CE2 B:Phe93 3.61 F CD2 B:Phe93 3.64 F CZ B:Phe93 4.73 F CG B:Phe93 4.77 F CB B:Leu116 4.38 F CD1 B:Leu116 3.11 F CD2 B:Leu116 3.49 F CG B:Leu116 3.80 F CD1 B:Leu141 3.37 F CD2 B:Leu141 3.91 F CG B:Leu141 4.28 F CD1 B:Ile318 4.95 F CG2 B:Ile318 4.75 F O B:Etf404 3.31 F C1 B:Etf404 1.34 F F2 B:Etf404 2.19 F F3 B:Etf404 2.15 F F1 B:Etf404 0.00 F C2 B:Etf404 2.29 F O B:Hoh436 4.97 interactive model: Fluorine binding site 5 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Fluorine in the PDB 1axg. 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: B: Ser48, B: Leu57, B: His67, B: Phe93, B: Leu116, B: Phe140, B: Leu141, B: Val294, B: Zn401, B: Etf404, conact list: Atom Atom Distance (A) F CB B:Ser48 3.55 F OG B:Ser48 3.84 F CA B:Ser48 4.91 F CD2 B:Leu57 3.63 F NE2 B:His67 4.58 F CE1 B:His67 4.66 F CE2 B:Phe93 4.90 F CD2 B:Phe93 4.88 F CD1 B:Leu116 4.10 F CE2 B:Phe140 4.93 F CZ B:Phe140 4.34 F CD1 B:Leu141 3.22 F CD2 B:Leu141 4.36 F CG B:Leu141 4.25 F CG2 B:Val294 4.74 F ZN B:Zn401 4.91 F O B:Etf404 2.48 F C1 B:Etf404 1.35 F F2 B:Etf404 0.00 F F3 B:Etf404 2.17 F F1 B:Etf404 2.19 F C2 B:Etf404 2.38 interactive model: Fluorine binding site 6 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Fluorine in the PDB 1axg. 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: B: Ser48, B: Leu57, B: Leu116, B: Leu141, B: Val294, B: Ile318, B: Nad403, B: Etf404, conact list: Atom Atom Distance (A) F CB B:Ser48 4.80 F OG B:Ser48 4.60 F CD1 B:Leu57 4.94 F CD2 B:Leu57 4.32 F CD1 B:Leu116 3.41 F CD2 B:Leu116 4.04 F CG B:Leu116 4.35 F CD1 B:Leu141 4.96 F CB B:Val294 4.35 F CG2 B:Val294 3.19 F CG1 B:Val294 4.36 F CD1 B:Ile318 4.73 F N7N B:Nad403 4.82 F C7N B:Nad403 4.82 F C2N B:Nad403 4.99 F C3N B:Nad403 4.98 F O B:Etf404 3.27 F C1 B:Etf404 1.35 F F2 B:Etf404 2.17 F F3 B:Etf404 0.00 F F1 B:Etf404 2.15 F C2 B:Etf404 2.32 interactive model: Fluorine binding site 7 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Fluorine in the PDB 1axg. 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: C: Ser48, C: His67, C: Phe93, C: Leu116, C: Leu141, C: Zn401, C: Nad403, C: Etf404, conact list: Atom Atom Distance (A) F OG C:Ser48 4.96 F NE2 C:His67 4.55 F CD2 C:His67 4.37 F CE1 C:His67 4.98 F CG C:His67 4.75 F CB C:Phe93 4.25 F CE2 C:Phe93 4.41 F CD1 C:Phe93 2.98 F CD2 C:Phe93 4.28 F CZ C:Phe93 3.91 F CE1 C:Phe93 3.15 F CG C:Phe93 3.62 F CD1 C:Leu116 4.88 F CD2 C:Leu116 4.63 F CD1 C:Leu141 2.93 F CD2 C:Leu141 4.98 F CG C:Leu141 4.41 F ZN C:Zn401 4.90 F O7N C:Nad403 4.83 F O C:Etf404 2.65 F C1 C:Etf404 1.33 F F2 C:Etf404 2.17 F F3 C:Etf404 2.17 F F1 C:Etf404 0.00 F C2 C:Etf404 2.31 interactive model: Fluorine binding site 8 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Fluorine in the PDB 1axg. 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: C: Ser48, C: Leu57, C: His67, C: Leu116, C: Phe140, C: Leu141, C: Val294, C: Etf404, conact list: Atom Atom Distance (A) F CB C:Ser48 3.45 F OG C:Ser48 3.67 F CA C:Ser48 4.80 F CD1 C:Leu57 4.86 F CD2 C:Leu57 3.70 F CG C:Leu57 4.91 F NE2 C:His67 4.68 F ND1 C:His67 4.92 F CD2 C:His67 5.00 F CE1 C:His67 4.63 F CD1 C:Leu116 4.37 F CD2 C:Leu116 4.99 F CE2 C:Phe140 4.63 F CZ C:Phe140 4.11 F CD1 C:Leu141 3.37 F CG C:Leu141 4.59 F CG2 C:Val294 4.85 F O C:Etf404 2.78 F C1 C:Etf404 1.35 F F2 C:Etf404 0.00 F F3 C:Etf404 2.17 F F1 C:Etf404 2.17 F C2 C:Etf404 2.35 interactive model: Fluorine binding site 9 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Fluorine in the PDB 1axg. 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: C: Ser48, C: Leu57, C: Phe93, C: Leu116, C: Leu141, C: Val294, C: Ile318, C: Nad403, C: Etf404, conact list: Atom Atom Distance (A) F OG C:Ser48 4.87 F CD2 C:Leu57 4.99 F CD1 C:Phe93 4.56 F CE1 C:Phe93 4.40 F CB C:Leu116 4.92 F CD1 C:Leu116 3.52 F CD2 C:Leu116 3.12 F CG C:Leu116 3.93 F CD1 C:Leu141 4.05 F CG2 C:Val294 4.34 F CG2 C:Ile318 4.70 F O7N C:Nad403 4.53 F C7N C:Nad403 4.76 F O C:Etf404 3.55 F C1 C:Etf404 1.35 F F2 C:Etf404 2.17 F F3 C:Etf404 0.00 F F1 C:Etf404 2.17 F C2 C:Etf404 2.35 interactive model: Fluorine binding site 10 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Fluorine in the PDB 1axg. 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: D: Ser48, D: Leu57, D: His67, D: Phe93, D: Leu116, D: Phe140, D: Leu141, D: Val294, D: Etf404, conact list: Atom Atom Distance (A) F CB D:Ser48 3.59 F OG D:Ser48 3.80 F CA D:Ser48 4.92 F CD2 D:Leu57 3.56 F CG D:Leu57 4.90 F NE2 D:His67 4.46 F ND1 D:His67 4.93 F CD2 D:His67 4.85 F CE1 D:His67 4.53 F CE2 D:Phe93 4.94 F CD2 D:Phe93 4.92 F CD1 D:Leu116 4.39 F CZ D:Phe140 4.93 F CD1 D:Leu141 3.51 F CD2 D:Leu141 4.91 F CG D:Leu141 4.70 F CG2 D:Val294 4.77 F O D:Etf404 2.78 F C1 D:Etf404 1.35 F F2 D:Etf404 2.19 F F3 D:Etf404 2.20 F F1 D:Etf404 0.00 F C2 D:Etf404 2.36 interactive model: Fluorine binding site 11 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Fluorine in the PDB 1axg. 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: D: Ser48, D: Leu57, D: Leu116, D: Val294, D: Nad403, D: Etf404, conact list: Atom Atom Distance (A) F CB D:Ser48 4.01 F OG D:Ser48 3.41 F CD2 D:Leu57 4.66 F CD1 D:Leu116 4.82 F CB D:Val294 4.48 F CG2 D:Val294 3.09 F CG1 D:Val294 4.88 F N7N D:Nad403 4.46 F O7N D:Nad403 4.18 F O2D D:Nad403 4.75 F C7N D:Nad403 3.95 F C2N D:Nad403 3.90 F N1N D:Nad403 4.61 F C3N D:Nad403 3.89 F C4N D:Nad403 4.61 F O D:Etf404 2.69 F C1 D:Etf404 1.35 F F2 D:Etf404 0.00 F F3 D:Etf404 2.17 F F1 D:Etf404 2.19 F C2 D:Etf404 2.34 interactive model: Fluorine binding site 12 out of 12 in 1axg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Fluorine in the PDB 1axg. 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: D: Phe93, D: Leu116, D: Leu141, D: Val294, D: Ile318, D: Nad403, D: Etf404, conact list: Atom Atom Distance (A) F CE2 D:Phe93 3.85 F CD2 D:Phe93 4.06 F CZ D:Phe93 4.99 F CB D:Leu116 4.88 F CD1 D:Leu116 3.58 F CD2 D:Leu116 3.49 F CG D:Leu116 4.13 F CD1 D:Leu141 4.14 F CD2 D:Leu141 4.78 F CG2 D:Val294 5.00 F CD1 D:Ile318 4.67 F CG2 D:Ile318 4.56 F O7N D:Nad403 4.33 F C7N D:Nad403 4.69 F O D:Etf404 3.52 F C1 D:Etf404 1.35 F F2 D:Etf404 2.17 F F3 D:Etf404 0.00 F F1 D:Etf404 2.20 F C2 D:Etf404 2.32 interactive model: