Sodium in PDB 8a66: Crystal Structure of MST2 in Complex with Xmu-Mp-1

The structure of Crystal Structure of MST2 in Complex with Xmu-Mp-1, PDB code: 8a66 was solved by A.Nawrotek, L.Vuillard, L.Miallau, C.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.92 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.77, 99.04, 167.29, 90, 90, 90
R / Rfree (%)	21.8 / 25.8

The binding sites of Sodium atom in the Crystal Structure of MST2 in Complex with Xmu-Mp-1 (pdb code 8a66). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of MST2 in Complex with Xmu-Mp-1, PDB code: 8a66:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of MST2 in Complex with Xmu-Mp-1


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of MST2 in Complex with Xmu-Mp-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na502 b:35.1 occ:1.00 O A:THR342 2.4 44.7 1.0 O A:HOH690 2.9 40.8 1.0 OE1 A:GLU318 3.1 38.9 1.0 CG2 A:ILE314 3.4 26.3 1.0 C A:THR342 3.6 44.6 1.0 N A:ARG344 3.8 45.1 1.0 CA A:PHE343 3.8 44.6 1.0 CD A:GLU318 3.8 38.7 1.0 OE2 A:GLU318 3.8 39.9 1.0 C A:PHE343 3.9 45.2 1.0 CG A:PRO322 3.9 36.0 1.0 CG A:ARG344 3.9 47.4 1.0 N A:PHE343 4.1 44.5 1.0 CB A:PRO322 4.2 35.9 1.0 NH1 A:ARG344 4.3 48.9 1.0 CD1 A:ILE314 4.3 28.7 1.0 CA A:PRO322 4.5 35.4 1.0 O A:PHE343 4.5 45.7 1.0 CA A:ARG344 4.6 45.6 1.0 N A:THR342 4.6 44.2 1.0 CD A:ARG344 4.6 49.0 1.0 CZ A:ARG344 4.7 50.6 1.0 CB A:ILE314 4.7 26.9 1.0 CD A:PRO322 4.7 34.1 1.0 CG1 A:ILE314 4.7 27.7 1.0 N A:PRO322 4.8 34.7 1.0 CA A:THR342 4.8 44.7 1.0 CB A:ARG344 4.8 45.6 1.0 NE A:ARG344 4.8 50.1 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of MST2 in Complex with Xmu-Mp-1


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of MST2 in Complex with Xmu-Mp-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na503 b:33.9 occ:1.00 OG1 A:THR286 2.5 34.0 0.5 OD1 A:ASP248 2.6 30.2 1.0 O A:HOH672 2.6 22.6 1.0 O A:ILE249 3.1 25.0 1.0 CB A:TRP289 3.2 28.3 1.0 C A:ASP248 3.5 27.1 1.0 CA A:ASP248 3.5 27.6 1.0 CG A:TRP289 3.7 27.6 1.0 CG A:ASP248 3.7 31.3 1.0 CD A:LYS250 3.7 22.7 1.0 N A:ILE249 3.8 25.4 1.0 C A:ILE249 3.8 24.5 1.0 CB A:THR286 3.8 30.6 0.5 OG1 A:THR286 3.8 30.9 0.5 O A:ASP248 3.9 27.9 1.0 CB A:THR286 3.9 32.6 0.5 N A:THR286 3.9 30.7 1.0 CB A:LYS250 4.0 22.3 1.0 CE A:LYS250 4.0 25.5 1.0 CD2 A:TRP289 4.2 27.6 1.0 CB A:ASP248 4.2 28.9 1.0 O A:THR286 4.2 31.7 1.0 CG A:LYS250 4.2 20.8 1.0 CA A:THR286 4.4 30.6 0.5 CA A:THR286 4.4 31.2 0.5 CD1 A:TRP289 4.4 28.6 1.0 CE3 A:TRP289 4.4 28.2 1.0 CA A:ILE249 4.4 24.9 0.5 CA A:ILE249 4.4 24.7 0.5 N A:LYS250 4.5 23.3 1.0 O A:ARG247 4.5 29.1 1.0 CA A:TRP289 4.5 29.4 1.0 CG2 A:THR286 4.6 32.9 0.5 N A:ASP248 4.7 28.2 1.0 OD2 A:ASP248 4.8 33.8 1.0 C A:TRP289 4.8 30.0 1.0 CA A:LYS250 4.8 22.4 1.0 C A:THR286 4.8 31.5 1.0 O A:TRP289 4.9 30.0 1.0 C A:GLY285 5.0 32.0 1.0

C.Weber, L.Vuillard, P.Delerive, L.Miallau, A.Nawrotek. Crystal Structure of the Kelch Domain of Human KEAP1IN Complex with Ligand S217879 To Be Published.