Yttrium in PDB 7z1f: Crystal Structure of GSK3B in Complex with Cx-4945

All present enzymatic activity of Crystal Structure of GSK3B in Complex with Cx-4945:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of GSK3B in Complex with Cx-4945, PDB code: 7z1f was solved by P.Grygier, K.Pustelny, G.Dubin, A.Czarna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.46 / 3.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.001, 86.001, 237.735, 90, 90, 120
R / Rfree (%)	22.3 / 24.9

The structure of Crystal Structure of GSK3B in Complex with Cx-4945 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Yttrium atom in the Crystal Structure of GSK3B in Complex with Cx-4945 (pdb code 7z1f). This binding sites where shown within 5.0 Angstroms radius around Yttrium atom.
In total 4 binding sites of Yttrium where determined in the Crystal Structure of GSK3B in Complex with Cx-4945, PDB code: 7z1f:
Jump to Yttrium binding site number: 1; 2; 3; 4;

Yttrium binding site 1 out of 4 in the Crystal Structure of GSK3B in Complex with Cx-4945


Mono view


Stereo pair view

A full contact list of Yttrium with other atoms in the Y binding site number 1 of Crystal Structure of GSK3B in Complex with Cx-4945 within 5.0Å range: probe atom residue distance (Å) B Occ A:Y403 b:103.3 occ:1.00 OD2 A:ASP200 2.6 78.8 1.0 OD2 A:ASP181 2.9 60.5 1.0 O A:HOH521 3.0 70.8 1.0 CG A:ASP200 3.5 69.5 1.0 OD1 A:ASP200 3.7 65.7 1.0 OG A:SER203 3.9 87.2 1.0 CG A:ASP181 4.1 62.2 1.0 CB A:ASP181 4.8 59.2 1.0 CB A:ASP200 4.9 56.2 1.0 OD1 A:ASP181 5.0 58.0 1.0 O A:HOH520 5.0 84.8 1.0

Yttrium binding site 2 out of 4 in the Crystal Structure of GSK3B in Complex with Cx-4945


Mono view


Stereo pair view

A full contact list of Yttrium with other atoms in the Y binding site number 2 of Crystal Structure of GSK3B in Complex with Cx-4945 within 5.0Å range: probe atom residue distance (Å) B Occ A:Y404 b:96.2 occ:1.00 OD2 A:ASP264 2.3 90.7 1.0 OE2 A:GLU268 2.6 90.6 1.0 O A:HOH504 2.8 77.0 1.0 OD2 A:ASP260 2.9 107.6 1.0 OD1 A:ASP264 3.0 105.9 1.0 CG A:ASP264 3.0 97.7 1.0 CG A:ASP260 3.6 103.5 1.0 CD A:GLU268 3.8 85.5 1.0 OD1 A:ASP260 3.8 96.8 1.0 NZ A:LYS271 4.1 78.9 1.0 O A:HOH509 4.4 77.1 1.0 CB A:ASP264 4.4 89.3 1.0 OE1 A:GLU268 4.6 86.7 1.0 O A:PRO258 4.7 87.6 1.0 CG A:GLU268 4.8 75.9 1.0 CB A:ASP260 4.8 97.0 1.0 N A:ASP260 4.8 89.2 1.0

Yttrium binding site 3 out of 4 in the Crystal Structure of GSK3B in Complex with Cx-4945


Mono view


Stereo pair view

A full contact list of Yttrium with other atoms in the Y binding site number 3 of Crystal Structure of GSK3B in Complex with Cx-4945 within 5.0Å range: probe atom residue distance (Å) B Occ B:Y402 b:125.7 occ:1.00 OD2 B:ASP200 2.9 104.8 1.0 OD2 B:ASP181 2.9 93.6 1.0 O B:HOH504 3.0 75.0 1.0 OG B:SER203 3.6 107.1 1.0 CG B:ASP200 3.7 106.6 1.0 OD1 B:ASP200 3.8 108.1 1.0 CG B:ASP181 4.1 90.8 1.0 CB B:ASP181 4.6 85.1 1.0 CB B:SER203 4.7 98.2 1.0 N B:SER203 4.9 106.9 1.0 ND2 B:ASN186 5.0 80.1 1.0

Yttrium binding site 4 out of 4 in the Crystal Structure of GSK3B in Complex with Cx-4945


Mono view


Stereo pair view

A full contact list of Yttrium with other atoms in the Y binding site number 4 of Crystal Structure of GSK3B in Complex with Cx-4945 within 5.0Å range: probe atom residue distance (Å) B Occ B:Y403 b:84.2 occ:1.00 OE2 B:GLU268 2.3 89.1 1.0 O B:HOH507 2.4 79.3 1.0 OD2 B:ASP264 2.4 59.1 1.0 CG B:ASP264 3.2 74.7 1.0 OD1 B:ASP264 3.2 82.3 1.0 CD B:GLU268 3.5 88.2 1.0 OD2 B:ASP260 3.6 99.8 1.0 NZ B:LYS271 3.7 78.6 1.0 OE1 B:GLU268 4.2 77.2 1.0 CG B:GLU268 4.6 76.8 1.0 CB B:ASP264 4.6 75.0 1.0 CE B:LYS271 4.7 77.0 1.0 CG B:ASP260 4.8 109.9 1.0 O B:PRO258 4.9 78.4 1.0

P.Grygier, K.Pustelny, P.Golik, G.Popowicz, G.Dubin, A.Czarna. Crystal Structure of Phosphorylated (TYR216) GSK3B Kinase in Complex with Cx-4945 To Be Published.