Chlorine 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:

Yttrium

(Y)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of GSK3B in Complex with Cx-4945, PDB code: 7z1f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of GSK3B in Complex with Cx-4945


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401 b:99.7 occ:1.00 CL22 A:3NG401 0.0 99.7 1.0 C18 A:3NG401 1.7 66.6 1.0 C19 A:3NG401 2.6 57.4 1.0 C17 A:3NG401 2.7 66.0 1.0 CZ A:PHE67 3.2 97.6 1.0 CA A:GLY63 3.7 79.5 1.0 CE1 A:PHE67 3.8 101.3 1.0 O A:ASN64 3.9 109.4 1.0 CG2 A:VAL70 3.9 77.8 1.0 C A:GLY63 3.9 83.0 1.0 C20 A:3NG401 3.9 60.3 1.0 C16 A:3NG401 4.0 65.7 1.0 N A:ASN64 4.1 91.2 1.0 CE2 A:PHE67 4.2 91.0 1.0 O A:HOH520 4.3 84.8 1.0 C21 A:3NG401 4.4 65.7 1.0 CB A:VAL70 4.5 71.3 1.0 O A:GLY63 4.5 84.3 1.0 O A:HOH516 4.7 71.3 1.0 C A:ASN64 4.7 115.8 1.0 N A:GLY63 4.8 75.1 1.0 CA A:ASN64 5.0 106.0 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 B:Cl401 b:115.4 occ:1.00 CL22 B:3NG401 0.0 115.4 1.0 C18 B:3NG401 1.7 110.2 1.0 C19 B:3NG401 2.6 115.5 1.0 C17 B:3NG401 2.7 108.9 1.0 CZ B:PHE67 3.4 156.0 1.0 CE1 B:PHE67 3.9 160.1 1.0 C20 B:3NG401 3.9 116.2 1.0 C16 B:3NG401 3.9 111.3 1.0 CG2 B:VAL70 4.0 124.1 1.0 CA B:GLY63 4.1 138.9 1.0 C B:GLY63 4.1 138.7 1.0 O B:HOH517 4.1 87.5 1.0 O B:GLY63 4.3 135.5 1.0 N B:ASN64 4.4 151.8 1.0 C21 B:3NG401 4.4 112.4 1.0 CE2 B:PHE67 4.5 161.0 1.0 O B:ASN64 4.5 147.4 1.0 CB B:VAL70 4.6 121.0 1.0 N B:GLY63 4.9 132.2 1.0 O B:HOH514 4.9 84.8 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.