Sodium in the structure of Crystal Structure of Human Fxa in Complex With Methyl (2Z)-3-[(3- Chloro-1H-Indol-7-Yl)Amino]-2-Cyano-3-{[(3S)-2-Oxo-1-(2-Oxo-2- Pyrrolidin-1-Ylethyl)Azepan-3-Yl]Amino}Acrylate (pdb 3ens)

The binding sites of Sodium atom in the structure of Crystal Structure of Human Fxa in Complex With Methyl (2Z)-3-[(3- Chloro-1H-Indol-7-Yl)Amino]-2-Cyano-3-{[(3S)-2-Oxo-1-(2-Oxo-2- Pyrrolidin-1-Ylethyl)Azepan-3-Yl]Amino}Acrylate (pdb code 3ens). This binding sites where shown with 5.0 Angstroms radius around Sodium atom. The 3ens structure was solved by H.E.KLEI, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.0-2.3 Space group P1211 a (A) 62.311 b (A) 78.861 c (A) 73.850 alpha (°) 90.00 beta (°) 102.82 gamma (°) 90.00 Rfactor (%) 22.3 Rfree (%) 28.6 Sodium Binding Sites: Sodium binding site 1 out of 2 in 3ens Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Sodium in the PDB 3ens. 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: Gln187, B: Glu188, B: Ala221, B: Arg222, B: Lys223, B: Gly223A, B: Lys224, B: Hoh312, conact list: Atom Atom Distance (A) Na O B:Tyr185 2.96 Na N B:Tyr185 4.94 Na CB B:Tyr185 4.62 Na C B:Tyr185 3.70 Na CA B:Tyr185 4.63 Na O B:Asp185A 3.07 Na N B:Asp185A 4.28 Na C B:Asp185A 3.47 Na CA B:Asp185A 4.25 Na O B:Thr185B 4.34 Na N B:Thr185B 3.88 Na C B:Thr185B 4.08 Na CA B:Thr185B 4.05 Na O B:Lys186 3.44 Na N B:Lys186 4.46 Na C B:Lys186 4.51 Na OE1 B:Gln187 4.81 Na O B:Glu188 4.98 Na O B:Ala221 3.58 Na N B:Ala221 4.96 Na C B:Ala221 3.49 Na CB B:Ala221 4.49 Na CA B:Ala221 3.78 Na O B:Arg222 3.02 Na N B:Arg222 3.88 Na C B:Arg222 3.61 Na CA B:Arg222 4.35 Na N B:Lys223 4.24 Na CA B:Lys223 4.41 Na N B:Gly223A 4.94 Na O B:Lys224 3.58 Na N B:Lys224 4.88 Na C B:Lys224 4.72 Na O B:Hoh312 4.23 interactive model: Sodium binding site 2 out of 2 in 3ens Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Sodium in the PDB 3ens. 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: Gln187, D: Glu188, D: Ala221, D: Arg222, D: Lys223, D: Lys224, conact list: Atom Atom Distance (A) Na O D:Tyr185 3.02 Na N D:Tyr185 4.99 Na CB D:Tyr185 4.52 Na C D:Tyr185 3.76 Na CA D:Tyr185 4.63 Na O D:Asp185A 3.07 Na N D:Asp185A 4.35 Na C D:Asp185A 3.47 Na CA D:Asp185A 4.29 Na O D:Thr185B 4.26 Na N D:Thr185B 3.84 Na C D:Thr185B 4.00 Na CA D:Thr185B 4.05 Na O D:Lys186 3.21 Na N D:Lys186 4.30 Na C D:Lys186 4.23 Na CA D:Lys186 4.91 Na OE1 D:Gln187 4.60 Na O D:Glu188 4.84 Na O D:Ala221 3.30 Na N D:Ala221 4.90 Na C D:Ala221 3.39 Na CB D:Ala221 4.46 Na CA D:Ala221 3.72 Na O D:Arg222 3.15 Na N D:Arg222 3.93 Na C D:Arg222 3.72 Na CA D:Arg222 4.42 Na N D:Lys223 4.35 Na CA D:Lys223 4.55 Na O D:Lys224 3.89 interactive model: