Sodium in the structure of Crystal Structure of Human Fxa in Complex With (S)-2-Cyano-1-(2- Methylbenzofuran-5-Yl)-3-(2-Oxo-1-(2-Oxo-2-(Pyrrolidin-1-Yl)Ethyl) Azepan-3-Yl)Guanidine (pdb 3hpt)

The binding sites of Sodium atom in the structure of Crystal Structure of Human Fxa in Complex With (S)-2-Cyano-1-(2- Methylbenzofuran-5-Yl)-3-(2-Oxo-1-(2-Oxo-2-(Pyrrolidin-1-Yl)Ethyl) Azepan-3-Yl)Guanidine (pdb code 3hpt). This binding sites where shown with 5.0 Angstroms radius around Sodium atom. The 3hpt structure was solved by H.E.KLEI, K.GHOSH, A.RUSHITH, K.KISH, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.2 Space group P1211 a (A) 61.980 b (A) 78.660 c (A) 73.670 alpha (°) 90.00 beta (°) 102.49 gamma (°) 90.00 Rfactor (%) 17.6 Rfree (%) 23.9 Sodium Binding Sites: Sodium binding site 1 out of 2 in 3hpt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Sodium in the PDB 3hpt. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Sodium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Tyr185, B: Asp185A, B: Thr185B, B: Lys186, B: Ala221, B: Arg222, B: Lys223, B: Gly223A, B: Lys224, B: Tyr225, B: Hoh317, B: Hoh323, B: Hoh361, conact list: Atom Atom Distance (A) Na O B:Tyr185 2.29 Na N B:Tyr185 4.69 Na CB B:Tyr185 4.96 Na C B:Tyr185 3.44 Na CA B:Tyr185 4.55 Na O B:Asp185A 2.71 Na N B:Asp185A 4.12 Na C B:Asp185A 3.43 Na CA B:Asp185A 3.92 Na N B:Thr185B 4.34 Na CA B:Thr185B 4.78 Na O B:Lys186 4.67 Na O B:Ala221 4.26 Na C B:Ala221 4.12 Na CA B:Ala221 4.53 Na O B:Arg222 2.37 Na N B:Arg222 4.26 Na C B:Arg222 3.57 Na CA B:Arg222 4.54 Na CA B:Arg222 4.54 Na N B:Lys223 4.42 Na C B:Lys223 4.57 Na CA B:Lys223 4.40 Na N B:Gly223A 4.25 Na C B:Gly223A 4.72 Na CA B:Gly223A 4.99 Na O B:Lys224 2.21 Na N B:Lys224 3.71 Na CB B:Lys224 4.64 Na C B:Lys224 3.38 Na CA B:Lys224 4.08 Na N B:Tyr225 4.46 Na CD1 B:Tyr225 4.91 Na CA B:Tyr225 4.71 Na O B:Hoh317 2.35 Na O B:Hoh323 2.83 Na O B:Hoh361 4.19 interactive model: Sodium binding site 2 out of 2 in 3hpt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Sodium in the PDB 3hpt. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Sodium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Tyr185, D: Asp185A, D: Thr185B, D: Lys186, D: Ala221, D: Arg222, D: Lys223, D: Gly223A, D: Lys224, D: Tyr225, D: Hoh330, D: Hoh342, D: Hoh384, conact list: Atom Atom Distance (A) Na O D:Tyr185 2.34 Na N D:Tyr185 4.77 Na C D:Tyr185 3.52 Na CA D:Tyr185 4.62 Na O D:Asp185A 2.79 Na N D:Asp185A 4.24 Na C D:Asp185A 3.53 Na CA D:Asp185A 4.09 Na N D:Thr185B 4.40 Na CA D:Thr185B 4.80 Na O D:Lys186 4.59 Na O D:Ala221 4.17 Na C D:Ala221 4.00 Na CA D:Ala221 4.42 Na O D:Arg222 2.47 Na N D:Arg222 4.10 Na C D:Arg222 3.55 Na CA D:Arg222 4.47 Na N D:Lys223 4.37 Na C D:Lys223 4.60 Na CA D:Lys223 4.40 Na N D:Gly223A 4.30 Na C D:Gly223A 4.85 Na O D:Lys224 2.40 Na N D:Lys224 3.87 Na CB D:Lys224 4.82 Na C D:Lys224 3.58 Na CA D:Lys224 4.26 Na N D:Tyr225 4.64 Na CA D:Tyr225 4.83 Na O D:Hoh330 2.66 Na O D:Hoh342 2.46 Na O D:Hoh384 3.96 interactive model: