Fluorine in the structure of Structure of Hpnmt With Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy (pdb 2g71)

The binding sites of Fluorine atom in the structure of Structure of Hpnmt With Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy (pdb code 2g71). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 2g71 structure was solved by J.D.A.TYNDALL, C.L.GEE, J.L.MARTIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 35.0-2.2 Space group P43212 a (A) 94.150 b (A) 94.150 c (A) 188.190 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.3 Rfree (%) 25.1 Fluorine Binding Sites: Fluorine binding site 1 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2g71. 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: Tyr35, A: Phe182, A: Ala186, A: Glu219, A: Tyr222, A: Sah2001, A: Fts3001, A: Hoh3120, conact list: Atom Atom Distance (A) F OH A:Tyr35 4.78 F O A:Phe182 3.50 F CB A:Phe182 4.03 F CD2 A:Phe182 4.83 F C A:Phe182 4.43 F CG A:Phe182 4.85 F CA A:Phe182 4.69 F N A:Ala186 4.92 F CB A:Ala186 3.16 F CA A:Ala186 4.30 F OE2 A:Glu219 3.89 F CD A:Glu219 5.00 F CE2 A:Tyr222 3.37 F CD1 A:Tyr222 4.47 F CD2 A:Tyr222 3.70 F CZ A:Tyr222 3.65 F CE1 A:Tyr222 4.21 F CG A:Tyr222 4.25 F OH A:Tyr222 4.06 F SD A:Sah2001 4.42 F C5' A:Sah2001 4.78 F F4 A:Fts3001 0.00 F C9 A:Fts3001 4.39 F C1 A:Fts3001 4.75 F C2 A:Fts3001 2.36 F N1 A:Fts3001 3.65 F C10 A:Fts3001 1.34 F C3 A:Fts3001 2.99 F O A:Hoh3120 2.81 interactive model: Fluorine binding site 2 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2g71. 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: Asn39, A: Arg44, A: Gly45, A: Leu47, A: Val53, A: Gly54, A: Tyr126, A: Fts3001, A: Hoh3012, conact list: Atom Atom Distance (A) F O A:Asn39 4.71 F O A:Arg44 3.03 F C A:Arg44 4.01 F O A:Gly45 4.54 F N A:Gly45 4.38 F C A:Gly45 4.35 F CA A:Gly45 3.83 F CD2 A:Leu47 3.66 F C A:Val53 4.62 F CG1 A:Val53 4.52 F O A:Gly54 4.81 F N A:Gly54 3.60 F C A:Gly54 4.29 F CA A:Gly54 2.99 F CE2 A:Tyr126 3.60 F CD2 A:Tyr126 4.76 F CZ A:Tyr126 3.87 F OH A:Tyr126 3.33 F C12 A:Fts3001 2.40 F N2 A:Fts3001 4.59 F C11 A:Fts3001 3.78 F F2 A:Fts3001 2.09 F C13 A:Fts3001 1.34 F F3 A:Fts3001 2.14 F F1 A:Fts3001 0.00 F O A:Hoh3012 3.72 interactive model: Fluorine binding site 3 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2g71. 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: Asn39, A: Tyr40, A: Arg44, A: Gly45, A: Gly54, A: Lys57, A: Tyr126, A: Fts3001, conact list: Atom Atom Distance (A) F O A:Asn39 3.86 F C A:Asn39 4.78 F CB A:Tyr40 4.54 F CE2 A:Tyr40 3.22 F CD1 A:Tyr40 4.97 F CD2 A:Tyr40 3.04 F CZ A:Tyr40 4.30 F CG A:Tyr40 4.05 F OH A:Tyr40 4.94 F CA A:Tyr40 4.34 F O A:Arg44 4.42 F CA A:Gly45 4.62 F CA A:Gly54 4.57 F CE A:Lys57 4.50 F NZ A:Lys57 4.22 F CE2 A:Tyr126 3.10 F CD2 A:Tyr126 4.33 F CZ A:Tyr126 3.39 F CE1 A:Tyr126 4.74 F OH A:Tyr126 2.86 F C12 A:Fts3001 2.37 F N2 A:Fts3001 3.91 F C11 A:Fts3001 2.99 F F2 A:Fts3001 0.00 F C13 A:Fts3001 1.34 F F3 A:Fts3001 2.11 F F1 A:Fts3001 2.09 interactive model: Fluorine binding site 4 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Fluorine in the PDB 2g71. 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: Tyr40, A: Arg44, A: Val53, A: Gly54, A: Lys57, A: Tyr126, A: Fts3001, A: Hoh3012, conact list: Atom Atom Distance (A) F CE2 A:Tyr40 4.54 F CD2 A:Tyr40 4.86 F O A:Arg44 4.60 F O A:Val53 4.10 F CG2 A:Val53 4.88 F C A:Val53 4.07 F CG1 A:Val53 4.30 F O A:Gly54 4.22 F N A:Gly54 3.60 F C A:Gly54 4.12 F CA A:Gly54 3.01 F CB A:Lys57 4.63 F CE A:Lys57 3.02 F CD A:Lys57 4.37 F CG A:Lys57 4.65 F NZ A:Lys57 3.40 F CE2 A:Tyr126 4.21 F CZ A:Tyr126 4.94 F OH A:Tyr126 4.66 F S1 A:Fts3001 4.82 F C12 A:Fts3001 2.40 F N2 A:Fts3001 3.30 F C11 A:Fts3001 3.12 F F2 A:Fts3001 2.11 F C13 A:Fts3001 1.34 F F3 A:Fts3001 0.00 F F1 A:Fts3001 2.14 F O A:Hoh3012 4.90 interactive model: Fluorine binding site 5 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Fluorine in the PDB 2g71. 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: Tyr27, B: Tyr35, B: Phe182, B: Ala186, B: Glu219, B: Tyr222, B: Sah2002, B: Fts3002, B: Hoh3158, conact list: Atom Atom Distance (A) F OH B:Tyr27 4.81 F CE1 B:Tyr35 4.74 F OH B:Tyr35 4.58 F O B:Phe182 3.53 F CB B:Phe182 4.15 F C B:Phe182 4.56 F CA B:Phe182 4.89 F CB B:Ala186 3.21 F CA B:Ala186 4.56 F OE2 B:Glu219 4.31 F CE2 B:Tyr222 3.40 F CD1 B:Tyr222 4.17 F CD2 B:Tyr222 3.82 F CZ B:Tyr222 3.38 F CE1 B:Tyr222 3.79 F CG B:Tyr222 4.19 F OH B:Tyr222 3.70 F CG B:Sah2002 4.87 F SD B:Sah2002 3.97 F C5' B:Sah2002 4.47 F F4 B:Fts3002 0.00 F C9 B:Fts3002 4.38 F C1 B:Fts3002 4.75 F C2 B:Fts3002 2.37 F N1 B:Fts3002 3.65 F C10 B:Fts3002 1.34 F C3 B:Fts3002 2.97 F O B:Hoh3158 3.10 interactive model: Fluorine binding site 6 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Fluorine in the PDB 2g71. 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: Asn39, B: Tyr40, B: Arg44, B: Gly45, B: Leu47, B: Val53, B: Gly54, B: Lys57, B: Tyr126, B: Fts3002, B: Hoh3082, conact list: Atom Atom Distance (A) F O B:Asn39 4.46 F CE2 B:Tyr40 4.69 F CD2 B:Tyr40 4.42 F O B:Arg44 3.26 F C B:Arg44 4.13 F O B:Gly45 4.91 F N B:Gly45 4.44 F C B:Gly45 4.56 F CA B:Gly45 3.88 F CD2 B:Leu47 4.16 F C B:Val53 4.71 F CG1 B:Val53 4.75 F N B:Gly54 3.86 F C B:Gly54 4.56 F CA B:Gly54 3.25 F CE B:Lys57 4.84 F NZ B:Lys57 4.94 F CE2 B:Tyr126 3.44 F CD2 B:Tyr126 4.65 F CZ B:Tyr126 3.68 F OH B:Tyr126 3.08 F C12 B:Fts3002 2.37 F N2 B:Fts3002 4.36 F C11 B:Fts3002 3.56 F F2 B:Fts3002 2.12 F C13 B:Fts3002 1.34 F F3 B:Fts3002 2.12 F F1 B:Fts3002 0.00 F O B:Hoh3082 4.44 interactive model: Fluorine binding site 7 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Fluorine in the PDB 2g71. 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: Asn39, B: Tyr40, B: Gly54, B: Lys57, B: Tyr85, B: Tyr126, B: Fts3002, conact list: Atom Atom Distance (A) F O B:Asn39 4.91 F CE2 B:Tyr40 3.27 F CD2 B:Tyr40 3.56 F CZ B:Tyr40 4.43 F CG B:Tyr40 4.87 F OH B:Tyr40 4.82 F N B:Gly54 4.79 F CA B:Gly54 4.06 F CE B:Lys57 3.22 F CD B:Lys57 4.69 F NZ B:Lys57 3.09 F CE2 B:Tyr85 4.86 F CD1 B:Tyr85 4.62 F CD2 B:Tyr85 4.88 F CZ B:Tyr85 4.73 F CE1 B:Tyr85 4.60 F CG B:Tyr85 4.78 F CE2 B:Tyr126 3.48 F CD2 B:Tyr126 4.48 F CZ B:Tyr126 4.18 F OH B:Tyr126 3.92 F C12 B:Fts3002 2.37 F N2 B:Fts3002 3.68 F C11 B:Fts3002 3.53 F F2 B:Fts3002 0.00 F C13 B:Fts3002 1.34 F F3 B:Fts3002 2.13 F F1 B:Fts3002 2.12 interactive model: Fluorine binding site 8 out of 8 in 2g71 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Fluorine in the PDB 2g71. 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: Tyr40, B: Arg44, B: Val53, B: Gly54, B: Lys57, B: Fts3002, B: Hoh3082, conact list: Atom Atom Distance (A) F CE2 B:Tyr40 4.96 F O B:Arg44 4.03 F O B:Val53 3.45 F CB B:Val53 4.07 F CG2 B:Val53 3.96 F C B:Val53 3.34 F CG1 B:Val53 3.39 F CA B:Val53 4.30 F O B:Gly54 4.54 F N B:Gly54 3.08 F C B:Gly54 4.23 F CA B:Gly54 2.94 F CB B:Lys57 4.84 F CE B:Lys57 3.20 F CD B:Lys57 4.55 F CG B:Lys57 4.85 F NZ B:Lys57 3.59 F S1 B:Fts3002 4.29 F C12 B:Fts3002 2.41 F N2 B:Fts3002 2.98 F C11 B:Fts3002 2.83 F O1 B:Fts3002 4.49 F F2 B:Fts3002 2.13 F O2 B:Fts3002 4.75 F C13 B:Fts3002 1.34 F F3 B:Fts3002 0.00 F F1 B:Fts3002 2.12 F O B:Hoh3082 4.65 interactive model: