Fluorine in the structure of Crystal Structure of Mouse Acetylcholinesterase Complexed With M-(N,N, N-Trimethylammonio)Trifluoroacetophenone (pdb 2h9y)

The binding sites of Fluorine atom in the structure of Crystal Structure of Mouse Acetylcholinesterase Complexed With M-(N,N, N-Trimethylammonio)Trifluoroacetophenone (pdb code 2h9y). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 2h9y structure was solved by Y.BOURNE, Z.RADIC, G.SULZENBACHER, E.KIM, P.TAYLOR, P.MARCHOT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.4 Space group P212121 a (A) 79.013 b (A) 111.394 c (A) 226.934 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 18.6 Rfree (%) 21.4 Fluorine Binding Sites: Fluorine binding site 1 out of 6 in 2h9y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2h9y. 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: Gly121, A: Gly122, A: Ser203, A: Ala204, A: Trp236, A: Phe295, A: Phe297, A: Phe338, A: Naf951, conact list: Atom Atom Distance (A) F C A:Gly121 4.39 F O A:Gly122 4.99 F N A:Gly122 3.26 F C A:Gly122 4.43 F CA A:Gly122 3.05 F CB A:Ser203 4.90 F OG A:Ser203 3.75 F N A:Ala204 4.74 F CB A:Ala204 4.85 F CE3 A:Trp236 4.66 F CZ3 A:Trp236 4.49 F CH2 A:Trp236 4.75 F CD1 A:Phe295 4.71 F CZ A:Phe295 4.83 F CE1 A:Phe295 4.20 F CE2 A:Phe297 3.05 F CD1 A:Phe297 4.69 F CD2 A:Phe297 4.02 F CZ A:Phe297 2.96 F CE1 A:Phe297 3.88 F CG A:Phe297 4.74 F CE2 A:Phe338 4.73 F CZ A:Phe338 4.88 F O1' A:Naf951 2.86 F F3' A:Naf951 2.11 F C2 A:Naf951 4.34 F C5 A:Naf951 4.25 F C1' A:Naf951 2.33 F C4 A:Naf951 2.90 F F2' A:Naf951 2.18 F C2' A:Naf951 1.30 F C3 A:Naf951 2.97 F F1' A:Naf951 0.00 interactive model: Fluorine binding site 2 out of 6 in 2h9y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2h9y. 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: Ser203, A: Trp236, A: Phe295, A: Phe297, A: Phe338, A: His447, A: Naf951, conact list: Atom Atom Distance (A) F CB A:Ser203 4.19 F OG A:Ser203 2.80 F CA A:Ser203 4.90 F CZ2 A:Trp236 4.83 F CH2 A:Trp236 4.91 F CE2 A:Phe295 4.15 F CD1 A:Phe295 4.14 F CD2 A:Phe295 4.89 F CZ A:Phe295 3.25 F CE1 A:Phe295 3.24 F CG A:Phe295 4.90 F CE2 A:Phe297 4.46 F CZ A:Phe297 4.16 F CE2 A:Phe338 3.68 F CD2 A:Phe338 4.98 F CZ A:Phe338 3.28 F CE1 A:Phe338 4.38 F NE2 A:His447 3.60 F CD2 A:His447 4.33 F CE1 A:His447 4.22 F O1' A:Naf951 3.50 F F3' A:Naf951 2.12 F C2 A:Naf951 4.07 F C5 A:Naf951 4.45 F C1' A:Naf951 2.26 F C4 A:Naf951 3.21 F F2' A:Naf951 0.00 F C2' A:Naf951 1.31 F C3 A:Naf951 2.94 F F1' A:Naf951 2.18 interactive model: Fluorine binding site 3 out of 6 in 2h9y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2h9y. 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: Gly122, A: Ser203, A: Ala204, A: Trp236, A: Phe295, A: Phe297, A: His447, A: Naf951, conact list: Atom Atom Distance (A) F N A:Gly122 4.44 F CA A:Gly122 4.44 F O A:Ser203 4.51 F CB A:Ser203 3.66 F OG A:Ser203 2.61 F C A:Ser203 3.72 F CA A:Ser203 3.91 F N A:Ala204 3.35 F CB A:Ala204 4.32 F CA A:Ala204 4.12 F CD2 A:Trp236 4.29 F CE3 A:Trp236 3.98 F CZ3 A:Trp236 3.37 F CZ2 A:Trp236 3.46 F CE2 A:Trp236 4.03 F NE1 A:Trp236 4.99 F CH2 A:Trp236 3.07 F CD1 A:Phe295 4.93 F CZ A:Phe295 4.34 F CE1 A:Phe295 3.93 F CE2 A:Phe297 4.30 F CZ A:Phe297 4.63 F NE2 A:His447 4.74 F O1' A:Naf951 2.72 F F3' A:Naf951 0.00 F C2 A:Naf951 4.78 F C1' A:Naf951 2.36 F C4 A:Naf951 4.32 F F2' A:Naf951 2.12 F C2' A:Naf951 1.32 F C3 A:Naf951 3.71 F F1' A:Naf951 2.11 interactive model: Fluorine binding site 4 out of 6 in 2h9y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Fluorine in the PDB 2h9y. 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: Gly121, B: Gly122, B: Ser203, B: Ala204, B: Trp236, B: Phe295, B: Phe297, B: Phe338, B: Naf952, conact list: Atom Atom Distance (A) F N B:Gly121 4.90 F C B:Gly121 4.23 F CA B:Gly121 4.95 F O B:Gly122 4.90 F N B:Gly122 3.12 F C B:Gly122 4.30 F CA B:Gly122 2.92 F CB B:Ser203 4.86 F OG B:Ser203 3.73 F N B:Ala204 4.49 F CB B:Ala204 4.55 F CA B:Ala204 5.00 F CE3 B:Trp236 4.62 F CZ3 B:Trp236 4.41 F CH2 B:Trp236 4.78 F CD1 B:Phe295 4.94 F CZ B:Phe295 4.99 F CE1 B:Phe295 4.42 F CE2 B:Phe297 3.01 F CD1 B:Phe297 4.72 F CD2 B:Phe297 3.96 F CZ B:Phe297 3.01 F CE1 B:Phe297 3.96 F CG B:Phe297 4.72 F CE2 B:Phe338 4.95 F O1' B:Naf952 2.73 F F3' B:Naf952 2.12 F C2 B:Naf952 4.29 F C5 B:Naf952 4.36 F C1' B:Naf952 2.28 F C4 B:Naf952 3.00 F F2' B:Naf952 2.22 F C2' B:Naf952 1.31 F C3 B:Naf952 2.96 F F1' B:Naf952 0.00 interactive model: Fluorine binding site 5 out of 6 in 2h9y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Fluorine in the PDB 2h9y. 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: Ser203, B: Trp236, B: Phe295, B: Phe297, B: Phe338, B: His447, B: Naf952, conact list: Atom Atom Distance (A) F CB B:Ser203 4.34 F OG B:Ser203 2.94 F CZ2 B:Trp236 4.96 F CH2 B:Trp236 4.95 F CE2 B:Phe295 4.08 F CD1 B:Phe295 4.06 F CD2 B:Phe295 4.78 F CZ B:Phe295 3.21 F CE1 B:Phe295 3.20 F CG B:Phe295 4.79 F CE2 B:Phe297 4.22 F CZ B:Phe297 3.91 F CE2 B:Phe338 3.64 F CD2 B:Phe338 4.94 F CZ B:Phe338 3.34 F CE1 B:Phe338 4.50 F NE2 B:His447 3.79 F CD2 B:His447 4.55 F CE1 B:His447 4.17 F O1' B:Naf952 3.57 F F3' B:Naf952 2.08 F C2 B:Naf952 4.15 F C5 B:Naf952 4.44 F C1' B:Naf952 2.34 F C4 B:Naf952 3.16 F F2' B:Naf952 0.00 F C2' B:Naf952 1.32 F C3 B:Naf952 2.97 F F1' B:Naf952 2.22 interactive model: Fluorine binding site 6 out of 6 in 2h9y Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Fluorine in the PDB 2h9y. 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: Gly122, B: Ser203, B: Ala204, B: Trp236, B: Phe295, B: Phe297, B: His447, B: Naf952, conact list: Atom Atom Distance (A) F N B:Gly122 4.50 F CA B:Gly122 4.51 F O B:Ser203 4.50 F CB B:Ser203 3.64 F OG B:Ser203 2.56 F C B:Ser203 3.68 F CA B:Ser203 3.86 F N B:Ala204 3.28 F CB B:Ala204 4.32 F CA B:Ala204 4.07 F CD2 B:Trp236 4.36 F CE3 B:Trp236 4.01 F CZ3 B:Trp236 3.39 F CZ2 B:Trp236 3.60 F CE2 B:Trp236 4.16 F CH2 B:Trp236 3.17 F CD1 B:Phe295 4.96 F CZ B:Phe295 4.29 F CE1 B:Phe295 3.94 F CE2 B:Phe297 4.25 F CZ B:Phe297 4.58 F NE2 B:His447 4.63 F CE1 B:His447 4.88 F O1' B:Naf952 2.80 F F3' B:Naf952 0.00 F C2 B:Naf952 4.75 F C1' B:Naf952 2.36 F C4 B:Naf952 4.34 F F2' B:Naf952 2.08 F C2' B:Naf952 1.31 F C3 B:Naf952 3.71 F F1' B:Naf952 2.12 interactive model: