Fluorine in the structure of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (pdb 2heg)

The binding sites of Fluorine atom in the structure of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (pdb code 2heg). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 2heg structure was solved by R.LEONE, V.CALDERONE, E.CAPPELLETTI, M.BENVENUTI, S.MANGANI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 51.2-1.5 Space group C121 a (A) 92.428 b (A) 66.631 c (A) 90.103 alpha (°) 90.00 beta (°) 119.85 gamma (°) 90.00 Rfactor (%) 16.4 Rfree (%) 18.9 Fluorine Binding Sites: Fluorine binding site 1 out of 6 in 2heg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2heg. 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: Bfd44, A: Ile45, A: Asp46, A: Asp47, A: Thr112, A: Lys152, A: Asp167, A: Mg300, A: Hoh302, A: Hoh312, A: Hoh322, A: Hoh344, A: Hoh350, A: Hoh577, A: Hoh741, conact list: Atom Atom Distance (A) F CB A:Bfd44 4.59 F BE A:Bfd44 1.70 F OD2 A:Bfd44 2.78 F OD1 A:Bfd44 2.71 F F2 A:Bfd44 2.69 F F3 A:Bfd44 2.75 F CG A:Bfd44 3.10 F F1 A:Bfd44 0.00 F N A:Ile45 4.44 F C A:Ile45 4.33 F CA A:Ile45 4.92 F O A:Asp46 2.92 F N A:Asp46 3.25 F CB A:Asp46 3.15 F OD2 A:Asp46 4.02 F C A:Asp46 3.55 F CG A:Asp46 4.05 F CA A:Asp46 3.42 F N A:Asp47 4.86 F OG1 A:Thr112 4.85 F NZ A:Lys152 4.63 F OD1 A:Asp167 3.96 F CG A:Asp167 4.92 F MG A:Mg300 1.89 F O A:Hoh302 2.83 F O A:Hoh312 4.46 F O A:Hoh322 2.84 F O A:Hoh344 4.09 F O A:Hoh350 3.36 F O A:Hoh577 3.28 F O A:Hoh741 4.28 interactive model: Fluorine binding site 2 out of 6 in 2heg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2heg. 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: Bfd44, A: Ile45, A: Asp46, A: Val111, A: Thr112, A: Gly113, A: Lys152, A: Mg300, A: Hoh302, A: Hoh350, conact list: Atom Atom Distance (A) F CB A:Bfd44 4.48 F BE A:Bfd44 1.70 F OD2 A:Bfd44 3.79 F OD1 A:Bfd44 2.59 F C A:Bfd44 4.00 F F2 A:Bfd44 0.00 F F3 A:Bfd44 2.69 F CG A:Bfd44 3.40 F F1 A:Bfd44 2.69 F CA A:Bfd44 4.40 F O A:Ile45 4.71 F N A:Ile45 2.85 F CB A:Ile45 3.32 F CD1 A:Ile45 4.92 F CG2 A:Ile45 4.43 F C A:Ile45 3.50 F CG1 A:Ile45 4.23 F CA A:Ile45 3.31 F O A:Asp46 4.61 F N A:Asp46 2.76 F CB A:Asp46 3.73 F OD2 A:Asp46 3.33 F C A:Asp46 4.70 F OD1 A:Asp46 4.49 F CG A:Asp46 3.67 F CA A:Asp46 3.79 F O A:Val111 4.59 F N A:Thr112 4.71 F CB A:Thr112 3.25 F CG2 A:Thr112 4.71 F OG1 A:Thr112 2.65 F C A:Thr112 4.44 F CA A:Thr112 3.61 F N A:Gly113 4.14 F NZ A:Lys152 4.44 F MG A:Mg300 4.23 F O A:Hoh302 4.97 F O A:Hoh350 3.44 interactive model: Fluorine binding site 3 out of 6 in 2heg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2heg. 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: Bfd44, A: Ile45, A: Asp46, A: Val111, A: Thr112, A: Gly113, A: Arg114, A: Lys152, A: Asp171, A: Mg300, A: Hoh302, A: Hoh344, A: Hoh350, A: Hoh470, A: Hoh577, A: Hoh741, conact list: Atom Atom Distance (A) F CB A:Bfd44 4.95 F BE A:Bfd44 1.70 F OD2 A:Bfd44 4.37 F OD1 A:Bfd44 2.63 F F2 A:Bfd44 2.69 F F3 A:Bfd44 0.00 F CG A:Bfd44 3.82 F F1 A:Bfd44 2.75 F N A:Ile45 4.95 F OD2 A:Asp46 4.72 F O A:Val111 4.53 F O A:Thr112 4.75 F N A:Thr112 4.80 F CB A:Thr112 4.12 F OG1 A:Thr112 3.49 F C A:Thr112 3.57 F CA A:Thr112 3.58 F N A:Gly113 2.64 F C A:Gly113 4.44 F CA A:Gly113 3.47 F N A:Arg114 4.52 F CE A:Lys152 3.59 F NZ A:Lys152 2.79 F OD1 A:Asp171 4.93 F MG A:Mg300 4.25 F O A:Hoh302 3.82 F O A:Hoh344 3.06 F O A:Hoh350 2.98 F O A:Hoh470 3.86 F O A:Hoh577 4.28 F O A:Hoh741 3.84 interactive model: Fluorine binding site 4 out of 6 in 2heg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Fluorine in the PDB 2heg. 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: Bfd44, B: Asp46, B: Val111, B: Thr112, B: Gly113, B: Arg114, B: Lys152, B: Asp171, B: Mg300, B: Hoh306, B: Hoh345, B: Hoh383, B: Hoh390, B: Hoh498, B: Hoh525, conact list: Atom Atom Distance (A) F CB B:Bfd44 4.95 F BE B:Bfd44 1.70 F OD2 B:Bfd44 4.35 F OD1 B:Bfd44 2.61 F F2 B:Bfd44 2.75 F F3 B:Bfd44 2.76 F CG B:Bfd44 3.80 F F1 B:Bfd44 0.00 F OD2 B:Asp46 4.92 F O B:Val111 4.57 F O B:Thr112 4.84 F N B:Thr112 4.89 F CB B:Thr112 4.19 F OG1 B:Thr112 3.56 F C B:Thr112 3.66 F CA B:Thr112 3.67 F N B:Gly113 2.76 F C B:Gly113 4.46 F CA B:Gly113 3.58 F N B:Arg114 4.54 F CE B:Lys152 3.61 F NZ B:Lys152 2.76 F OD1 B:Asp171 4.88 F MG B:Mg300 4.25 F O B:Hoh306 3.84 F O B:Hoh345 3.45 F O B:Hoh383 3.88 F O B:Hoh390 3.10 F O B:Hoh498 4.38 F O B:Hoh525 4.11 interactive model: Fluorine binding site 5 out of 6 in 2heg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Fluorine in the PDB 2heg. 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: Bfd44, B: Ile45, B: Asp46, B: Asp47, B: Thr112, B: Lys152, B: Asp167, B: Mg300, B: Hoh306, B: Hoh340, B: Hoh345, B: Hoh369, B: Hoh390, B: Hoh498, conact list: Atom Atom Distance (A) F CB B:Bfd44 4.56 F BE B:Bfd44 1.70 F OD2 B:Bfd44 2.73 F OD1 B:Bfd44 2.67 F F2 B:Bfd44 0.00 F F3 B:Bfd44 2.74 F CG B:Bfd44 3.06 F F1 B:Bfd44 2.75 F N B:Ile45 4.46 F C B:Ile45 4.38 F CA B:Ile45 4.95 F O B:Asp46 2.96 F N B:Asp46 3.33 F CB B:Asp46 3.26 F OD2 B:Asp46 4.16 F C B:Asp46 3.63 F CG B:Asp46 4.18 F CA B:Asp46 3.52 F N B:Asp47 4.95 F OG1 B:Thr112 4.88 F NZ B:Lys152 4.63 F OD1 B:Asp167 3.95 F CG B:Asp167 4.92 F MG B:Mg300 1.85 F O B:Hoh306 2.82 F O B:Hoh340 2.84 F O B:Hoh345 4.16 F O B:Hoh369 4.58 F O B:Hoh390 3.38 F O B:Hoh498 3.26 interactive model: Fluorine binding site 6 out of 6 in 2heg Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Fluorine in the PDB 2heg. 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: Bfd44, B: Ile45, B: Asp46, B: Val111, B: Thr112, B: Gly113, B: Lys152, B: Mg300, B: Hoh390, conact list: Atom Atom Distance (A) F CB B:Bfd44 4.52 F BE B:Bfd44 1.70 F OD2 B:Bfd44 3.80 F OD1 B:Bfd44 2.64 F C B:Bfd44 4.05 F F2 B:Bfd44 2.74 F F3 B:Bfd44 0.00 F CG B:Bfd44 3.43 F F1 B:Bfd44 2.76 F CA B:Bfd44 4.45 F O B:Ile45 4.73 F N B:Ile45 2.90 F CB B:Ile45 3.27 F CD1 B:Ile45 4.86 F CG2 B:Ile45 4.38 F C B:Ile45 3.52 F CG1 B:Ile45 4.13 F CA B:Ile45 3.32 F O B:Asp46 4.65 F N B:Asp46 2.80 F CB B:Asp46 3.76 F OD2 B:Asp46 3.44 F C B:Asp46 4.75 F OD1 B:Asp46 4.56 F CG B:Asp46 3.75 F CA B:Asp46 3.84 F O B:Val111 4.54 F N B:Thr112 4.71 F CB B:Thr112 3.23 F CG2 B:Thr112 4.67 F OG1 B:Thr112 2.62 F C B:Thr112 4.47 F CA B:Thr112 3.62 F N B:Gly113 4.18 F NZ B:Lys152 4.90 F MG B:Mg300 4.25 F O B:Hoh390 3.45 interactive model: