Fluorine in the structure of Structure of the Mnme G-Domain in Complex With Gdp*ALF4-, MG2+ and NH4+ (pdb 2gja)

The binding sites of Fluorine atom in the structure of Structure of the Mnme G-Domain in Complex With Gdp*ALF4-, MG2+ and NH4+ (pdb code 2gja). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom. The 2gja structure was solved by A.SCRIMA, A.WITTINGHOFER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.4-1.9 Space group C2221 a (A) 71.280 b (A) 90.650 c (A) 138.470 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.5 Rfree (%) 22.8 Fluorine Binding Sites: Fluorine binding site 1 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2gja. 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: Arg224, A: Pro225, A: Asn226, A: Lys229, A: Gly249, A: Thr251, A: Thr271, A: Ala272, A: Gly273, A: Alf401, A: Mg402, A: Gdp400, A: Hoh1, A: Hoh2, A: Hoh100, conact list: Atom Atom Distance (A) F O A:Arg224 4.22 F C A:Arg224 4.63 F N A:Pro225 4.35 F CB A:Pro225 4.26 F C A:Pro225 4.24 F CG A:Pro225 4.73 F CA A:Pro225 3.51 F N A:Asn226 3.94 F CE A:Lys229 3.43 F CD A:Lys229 4.88 F NZ A:Lys229 2.58 F N A:Gly249 4.95 F CB A:Thr251 4.96 F O A:Thr271 4.34 F O A:Ala272 4.86 F C A:Ala272 3.94 F CA A:Ala272 4.53 F O A:Gly273 4.89 F N A:Gly273 2.78 F C A:Gly273 4.40 F CA A:Gly273 2.98 F F4 A:Alf401 2.50 F F3 A:Alf401 2.54 F F2 A:Alf401 3.52 F AL A:Alf401 1.76 F F1 A:Alf401 0.00 F MG A:Mg402 4.12 F O3B A:Gdp400 3.89 F O1B A:Gdp400 3.49 F PB A:Gdp400 3.45 F O2B A:Gdp400 2.63 F O3A A:Gdp400 4.89 F O A:Hoh1 4.07 F O A:Hoh2 2.64 F O A:Hoh100 3.90 interactive model: Fluorine binding site 2 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2gja. 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: Asn226, A: Ile247, A: Ala248, A: Gly249, A: Thr250, A: Thr251, A: Alf401, A: Mg402, A: Nh4403, A: Gdp400, A: Hoh2, A: Hoh101, conact list: Atom Atom Distance (A) F N A:Asn226 4.75 F OD1 A:Asn226 4.68 F O A:Ile247 3.53 F C A:Ile247 4.60 F N A:Ala248 5.00 F C A:Ala248 4.18 F CA A:Ala248 4.40 F O A:Gly249 4.87 F N A:Gly249 3.39 F C A:Gly249 3.75 F CA A:Gly249 3.94 F N A:Thr250 2.75 F CB A:Thr250 3.10 F CG2 A:Thr250 4.39 F OG1 A:Thr250 3.66 F C A:Thr250 3.88 F CA A:Thr250 3.38 F O A:Thr251 4.85 F N A:Thr251 3.35 F CB A:Thr251 4.59 F OG1 A:Thr251 4.35 F CA A:Thr251 4.52 F F4 A:Alf401 2.48 F F3 A:Alf401 2.47 F F2 A:Alf401 0.00 F AL A:Alf401 1.76 F F1 A:Alf401 3.52 F MG A:Mg402 3.77 F N A:Nh4403 2.54 F O3B A:Gdp400 4.11 F O2A A:Gdp400 4.35 F PB A:Gdp400 3.92 F O2B A:Gdp400 2.62 F O3A A:Gdp400 4.61 F O A:Hoh2 2.81 F O A:Hoh101 3.43 interactive model: Fluorine binding site 3 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2gja. 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: Lys229, A: Ser230, A: Thr250, A: Thr251, A: Thr271, A: Ala272, A: Gly273, A: Alf401, A: Mg402, A: Nh4403, A: Gdp400, A: Hoh2, A: Hoh100, A: Hoh101, conact list: Atom Atom Distance (A) F CE A:Lys229 4.81 F NZ A:Lys229 4.38 F OG A:Ser230 3.97 F N A:Thr250 4.47 F CB A:Thr250 4.63 F C A:Thr250 4.46 F CA A:Thr250 4.79 F O A:Thr251 4.18 F N A:Thr251 3.29 F CB A:Thr251 2.95 F CG2 A:Thr251 4.29 F OG1 A:Thr251 2.74 F C A:Thr251 4.43 F CA A:Thr251 3.67 F O A:Thr271 4.32 F CA A:Ala272 4.92 F N A:Gly273 4.36 F F4 A:Alf401 3.54 F F3 A:Alf401 0.00 F F2 A:Alf401 2.47 F AL A:Alf401 1.77 F F1 A:Alf401 2.54 F MG A:Mg402 1.93 F N A:Nh4403 4.40 F O3B A:Gdp400 2.78 F O2A A:Gdp400 4.77 F O1B A:Gdp400 4.12 F PB A:Gdp400 3.24 F O2B A:Gdp400 2.63 F O3A A:Gdp400 4.55 F O A:Hoh2 2.68 F O A:Hoh100 2.73 F O A:Hoh101 3.05 interactive model: Fluorine binding site 4 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Fluorine in the PDB 2gja. 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: Pro225, A: Asn226, A: Lys229, A: Ile247, A: Ala248, A: Gly249, A: Thr250, A: Gly273, A: Alf401, A: Nh4403, A: Gdp400, A: Hoh1, A: Hoh2, conact list: Atom Atom Distance (A) F O A:Pro225 4.72 F N A:Pro225 4.42 F CB A:Pro225 3.06 F C A:Pro225 3.52 F CG A:Pro225 4.05 F CA A:Pro225 3.07 F N A:Asn226 3.06 F CB A:Asn226 4.88 F OD1 A:Asn226 4.37 F CG A:Asn226 4.63 F CA A:Asn226 4.22 F NZ A:Lys229 4.63 F O A:Ile247 4.38 F C A:Ile247 4.96 F O A:Ala248 4.89 F N A:Ala248 4.68 F C A:Ala248 3.70 F CB A:Ala248 4.24 F CA A:Ala248 3.54 F N A:Gly249 2.91 F C A:Gly249 4.63 F CA A:Gly249 3.91 F N A:Thr250 4.23 F N A:Gly273 4.53 F CA A:Gly273 4.51 F F4 A:Alf401 0.00 F F3 A:Alf401 3.54 F F2 A:Alf401 2.48 F AL A:Alf401 1.77 F F1 A:Alf401 2.50 F N A:Nh4403 3.83 F O3B A:Gdp400 4.95 F O1B A:Gdp400 4.63 F PB A:Gdp400 4.13 F O2B A:Gdp400 2.65 F O3A A:Gdp400 4.98 F O A:Hoh1 3.93 F O A:Hoh2 2.75 interactive model: Fluorine binding site 5 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Fluorine in the PDB 2gja. 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: Arg224, B: Pro225, B: Asn226, B: Lys229, B: Gly249, B: Thr271, B: Ala272, B: Gly273, B: Alf501, B: Mg502, B: Gdp500, B: Hoh4, B: Hoh99, B: Hoh114, conact list: Atom Atom Distance (A) F O B:Arg224 4.18 F C B:Arg224 4.57 F N B:Pro225 4.28 F CB B:Pro225 4.22 F C B:Pro225 4.21 F CG B:Pro225 4.69 F CA B:Pro225 3.46 F N B:Asn226 3.90 F CE B:Lys229 3.34 F CD B:Lys229 4.79 F NZ B:Lys229 2.47 F N B:Gly249 4.97 F O B:Thr271 4.28 F O B:Ala272 4.86 F C B:Ala272 3.91 F CA B:Ala272 4.46 F O B:Gly273 4.82 F N B:Gly273 2.73 F C B:Gly273 4.35 F CA B:Gly273 2.96 F F4 B:Alf501 2.55 F F3 B:Alf501 2.53 F F2 B:Alf501 3.55 F AL B:Alf501 1.77 F F1 B:Alf501 0.00 F MG B:Mg502 4.11 F O3B B:Gdp500 4.03 F O1B B:Gdp500 3.53 F PB B:Gdp500 3.43 F O2B B:Gdp500 2.59 F O3A B:Gdp500 4.90 F O B:Hoh4 4.02 F O B:Hoh99 2.62 F O B:Hoh114 3.98 interactive model: Fluorine binding site 6 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Fluorine in the PDB 2gja. 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: Asn226, B: Ile247, B: Ala248, B: Gly249, B: Thr250, B: Thr251, B: Alf501, B: Mg502, B: Nh4503, B: Gdp500, B: Hoh99, B: Hoh113, conact list: Atom Atom Distance (A) F N B:Asn226 4.76 F OD1 B:Asn226 4.70 F O B:Ile247 3.49 F C B:Ile247 4.58 F N B:Ala248 4.97 F C B:Ala248 4.14 F CA B:Ala248 4.35 F O B:Gly249 4.82 F N B:Gly249 3.37 F C B:Gly249 3.69 F CA B:Gly249 3.90 F N B:Thr250 2.67 F CB B:Thr250 3.07 F CG2 B:Thr250 4.40 F OG1 B:Thr250 3.55 F C B:Thr250 3.85 F CA B:Thr250 3.31 F O B:Thr251 4.74 F N B:Thr251 3.36 F CB B:Thr251 4.64 F OG1 B:Thr251 4.33 F CA B:Thr251 4.56 F F4 B:Alf501 2.46 F F3 B:Alf501 2.50 F F2 B:Alf501 0.00 F AL B:Alf501 1.78 F F1 B:Alf501 3.55 F MG B:Mg502 3.76 F N B:Nh4503 2.64 F O3B B:Gdp500 4.22 F O2A B:Gdp500 4.34 F PB B:Gdp500 3.87 F O2B B:Gdp500 2.57 F O3A B:Gdp500 4.61 F O B:Hoh99 2.70 F O B:Hoh113 3.50 interactive model: Fluorine binding site 7 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Fluorine in the PDB 2gja. 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: Lys229, B: Ser230, B: Thr250, B: Thr251, B: Thr271, B: Ala272, B: Gly273, B: Alf501, B: Mg502, B: Nh4503, B: Gdp500, B: Hoh99, B: Hoh113, B: Hoh114, conact list: Atom Atom Distance (A) F CE B:Lys229 4.61 F NZ B:Lys229 4.24 F OG B:Ser230 3.98 F N B:Thr250 4.46 F CB B:Thr250 4.61 F C B:Thr250 4.49 F CA B:Thr250 4.79 F O B:Thr251 4.09 F N B:Thr251 3.33 F CB B:Thr251 3.03 F CG2 B:Thr251 4.34 F OG1 B:Thr251 2.79 F C B:Thr251 4.42 F CA B:Thr251 3.75 F O B:Thr271 4.22 F CA B:Ala272 4.80 F N B:Gly273 4.31 F F4 B:Alf501 3.55 F F3 B:Alf501 0.00 F F2 B:Alf501 2.50 F AL B:Alf501 1.78 F F1 B:Alf501 2.53 F MG B:Mg502 1.93 F N B:Nh4503 4.49 F O3B B:Gdp500 2.92 F O2A B:Gdp500 4.80 F O1B B:Gdp500 4.11 F PB B:Gdp500 3.18 F O2B B:Gdp500 2.56 F O3A B:Gdp500 4.55 F O B:Hoh99 2.61 F O B:Hoh113 3.19 F O B:Hoh114 2.77 interactive model: Fluorine binding site 8 out of 8 in 2gja Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Fluorine in the PDB 2gja. 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: Pro225, B: Asn226, B: Lys229, B: Ile247, B: Ala248, B: Gly249, B: Thr250, B: Gly273, B: Alf501, B: Nh4503, B: Gdp500, B: Hoh4, B: Hoh99, conact list: Atom Atom Distance (A) F O B:Pro225 4.73 F N B:Pro225 4.43 F CB B:Pro225 3.05 F C B:Pro225 3.52 F CG B:Pro225 4.06 F CA B:Pro225 3.06 F N B:Asn226 3.09 F CB B:Asn226 4.83 F OD1 B:Asn226 4.37 F CG B:Asn226 4.58 F CA B:Asn226 4.21 F NZ B:Lys229 4.63 F O B:Ile247 4.32 F C B:Ile247 4.91 F O B:Ala248 4.88 F N B:Ala248 4.63 F C B:Ala248 3.66 F CB B:Ala248 4.13 F CA B:Ala248 3.48 F N B:Gly249 2.89 F C B:Gly249 4.60 F CA B:Gly249 3.90 F N B:Thr250 4.19 F N B:Gly273 4.58 F CA B:Gly273 4.59 F F4 B:Alf501 0.00 F F3 B:Alf501 3.55 F F2 B:Alf501 2.46 F AL B:Alf501 1.77 F F1 B:Alf501 2.55 F N B:Nh4503 3.88 F O1B B:Gdp500 4.69 F PB B:Gdp500 4.12 F O2B B:Gdp500 2.64 F O3A B:Gdp500 4.99 F O B:Hoh4 3.91 F O B:Hoh99 2.68 interactive model: