Chlorine in PDB 4j71: Crystal Structure of GSK3B in Complex with Inhibitor 1R

All present enzymatic activity of Crystal Structure of GSK3B in Complex with Inhibitor 1R:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of GSK3B in Complex with Inhibitor 1R, PDB code: 4j71 was solved by C.Zhan, Y.Wang, J.Wach, P.Sheehan, C.Zhong, R.Harris, Y.Patskovsky, J.Bishop, S.Haggarty, A.Ramek, K.Berry, C.O'herin, A.N.Koehler, A.W.Hung, D.W.Young, S.C.Almo, New York Structural Genomics Research Consortium(Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.49 / 2.31
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	63.380, 67.116, 67.440, 99.80, 102.94, 89.94
R / Rfree (%)	19 / 23.4

The binding sites of Chlorine atom in the Crystal Structure of GSK3B in Complex with Inhibitor 1R (pdb code 4j71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of GSK3B in Complex with Inhibitor 1R, PDB code: 4j71:

Chlorine binding site 1 out of 1 in the Crystal Structure of GSK3B in Complex with Inhibitor 1R


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 Inhibitor 1R within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:95.2 occ:1.00 O A:HOH694 3.1 61.9 1.0 OH A:TYR157 3.2 69.2 1.0 ND2 A:ASN352 3.3 68.8 1.0 CG A:ASN352 3.3 67.5 1.0 N A:ASN352 3.6 66.8 1.0 CB A:ASN352 3.6 56.9 1.0 CD A:PRO351 3.7 48.4 1.0 OD1 A:ASN352 3.8 66.5 1.0 CE2 A:TYR157 4.0 67.8 1.0 CB A:LEU350 4.0 55.8 1.0 CZ A:TYR157 4.1 79.3 1.0 N A:PRO351 4.1 60.6 1.0 CA A:ASN352 4.3 63.6 1.0 CG A:PRO351 4.4 58.3 1.0 CB A:PRO351 4.4 52.7 1.0 O A:PRO191 4.4 81.6 1.0 CD1 A:LEU350 4.5 55.5 1.0 C A:PRO351 4.5 63.5 1.0 CA A:PRO351 4.6 62.1 1.0 C A:LEU350 4.7 56.5 1.0 O A:ASP192 4.7 73.0 1.0 CG A:LEU350 4.7 64.4 1.0 O2 A:SO4503 4.8 75.0 1.0 CA A:LEU350 4.8 63.7 1.0 CD2 A:LEU350 4.9 50.7 1.0

Y.Wang, J.Wach, P.Sheehan, C.Zhong, C.Zhan, R.Harris, S.C.Almo, J.Bishop, S.Haggarty, A.Ramek, K.Berry, C.O'herin, A.N.Koehler, A.W.Hung, D.W.Young. Fragment-Based Approach Using Diversity-Oriented Synthesis Yields A GSK3B Inhibitor To Be Published.