Chlorine in PDB 5hln: X-Ray Crystal Structure of GSK3B in Complex with CHIR99021

All present enzymatic activity of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021:
2.7.11.1; 2.7.11.26;

The structure of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021, PDB code: 5hln was solved by A.White, D.Lakshminarasimhan, A.Nadupalli, R.K.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.28 / 3.10
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	163.521, 163.521, 84.930, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 23.6

The structure of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 (pdb code 5hln). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021, PDB code: 5hln:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:93.8 occ:1.00 CL1 A:65C501 0.0 93.8 1.0 C19 A:65C501 1.8 77.0 1.0 C18 A:65C501 2.7 72.3 1.0 C20 A:65C501 2.8 80.4 1.0 CB A:ASP200 3.7 81.5 1.0 CB A:PHE67 3.7 92.0 1.0 CG A:PHE67 3.8 87.7 1.0 CD2 A:PHE67 4.0 83.5 1.0 SG A:CYS199 4.0 71.1 1.0 C17 A:65C501 4.0 66.5 1.0 C21 A:65C501 4.1 84.5 1.0 CE A:LYS85 4.2 95.3 1.0 CG A:ASP200 4.3 89.6 1.0 CA A:ASP200 4.3 84.9 1.0 OD1 A:ASN186 4.4 72.8 1.0 CD1 A:PHE67 4.4 91.0 1.0 N A:ASP200 4.4 83.9 1.0 OD1 A:ASP200 4.5 86.3 1.0 C16 A:65C501 4.6 72.5 1.0 CG2 A:VAL70 4.6 76.5 1.0 CE2 A:PHE67 4.7 91.0 1.0 N6 A:65C501 4.8 86.0 1.0 C12 A:65C501 4.9 84.5 1.0 C14 A:65C501 4.9 78.6 1.0 OD2 A:ASP200 5.0 0.3 1.0 CD A:LYS85 5.0 85.8 1.0

Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:84.0 occ:1.00 CL A:65C501 0.0 84.0 1.0 C17 A:65C501 1.8 66.5 1.0 C18 A:65C501 2.7 72.3 1.0 C16 A:65C501 2.8 72.5 1.0 C5 A:65C501 3.1 69.3 1.0 C3 A:65C501 3.2 68.5 1.0 C4 A:65C501 3.2 64.3 1.0 N1 A:65C501 3.4 61.5 1.0 CZ A:PHE67 3.5 92.7 1.0 CG2 A:ILE62 3.6 68.5 1.0 CA A:GLY63 3.6 78.9 1.0 N A:GLY63 3.7 77.2 1.0 N A:65C501 3.7 71.4 1.0 CE1 A:PHE67 3.9 91.3 1.0 CB A:VAL70 3.9 78.2 1.0 N2 A:65C501 4.0 64.8 1.0 C1 A:65C501 4.0 72.2 1.0 C A:GLY63 4.0 82.1 1.0 C19 A:65C501 4.0 77.0 1.0 C21 A:65C501 4.1 84.5 1.0 CE2 A:PHE67 4.1 91.0 1.0 CB A:ILE62 4.1 72.9 1.0 C2 A:65C501 4.2 68.0 1.0 C15 A:65C501 4.3 62.7 1.0 CG2 A:VAL70 4.3 76.5 1.0 C A:ILE62 4.3 74.7 1.0 O A:GLY63 4.4 93.0 1.0 N A:ASN64 4.5 96.3 1.0 CG1 A:VAL70 4.5 74.0 1.0 C20 A:65C501 4.6 80.4 1.0 C6 A:65C501 4.8 65.8 1.0 CD1 A:PHE67 4.8 91.0 1.0 C13 A:65C501 4.9 78.6 1.0 O A:ILE62 4.9 0.7 1.0 CA A:ILE62 4.9 77.6 1.0 N7 A:65C501 4.9 60.5 1.0 C A:65C501 5.0 78.3 1.0

Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.8 occ:1.00 CL1 B:65C501 0.0 0.8 1.0 C19 B:65C501 1.8 0.1 1.0 C18 B:65C501 2.7 98.2 1.0 C20 B:65C501 2.8 0.7 1.0 CB B:PHE67 3.6 91.3 1.0 CG B:PHE67 3.7 96.2 1.0 CB B:ASP200 3.7 96.0 1.0 CD2 B:PHE67 4.0 97.1 1.0 C17 B:65C501 4.0 97.8 1.0 OD1 B:ASN186 4.1 84.8 1.0 C21 B:65C501 4.1 0.6 1.0 CD1 B:PHE67 4.2 97.5 1.0 CG B:ASP200 4.3 0.9 1.0 CE B:LYS85 4.4 0.4 1.0 SG B:CYS199 4.4 98.5 1.0 CA B:ASP200 4.4 87.6 1.0 N B:ASP200 4.5 90.6 1.0 C16 B:65C501 4.6 0.9 1.0 OD1 B:ASP200 4.6 0.3 1.0 N6 B:65C501 4.6 0.7 1.0 CD B:LYS85 4.7 99.5 1.0 CE2 B:PHE67 4.7 0.6 1.0 CG2 B:VAL70 4.7 80.4 1.0 NZ B:LYS85 4.8 0.7 1.0 CE1 B:PHE67 4.9 0.7 1.0 OD2 B:ASP200 4.9 0.4 1.0 C14 B:65C501 4.9 0.7 1.0

Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of GSK3B in Complex with CHIR99021 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.2 occ:1.00 CL B:65C501 0.0 0.2 1.0 C17 B:65C501 1.8 97.8 1.0 C18 B:65C501 2.8 98.2 1.0 C16 B:65C501 2.8 0.9 1.0 C5 B:65C501 3.1 0.7 1.0 CZ B:PHE67 3.3 96.5 1.0 C4 B:65C501 3.3 0.4 1.0 C3 B:65C501 3.4 0.8 1.0 N1 B:65C501 3.6 97.8 1.0 CG2 B:ILE62 3.7 94.8 1.0 CE1 B:PHE67 3.8 0.7 1.0 CB B:VAL70 3.8 81.7 1.0 N2 B:65C501 3.9 0.5 1.0 CG2 B:VAL70 3.9 80.4 1.0 CA B:GLY63 3.9 82.2 1.0 N B:GLY63 3.9 78.1 1.0 O B:GLY63 4.0 92.4 1.0 N B:65C501 4.0 98.9 1.0 C19 B:65C501 4.0 0.1 1.0 CE2 B:PHE67 4.1 0.6 1.0 C21 B:65C501 4.1 0.6 1.0 C B:GLY63 4.1 81.6 1.0 C B:ILE62 4.2 82.2 1.0 CB B:ILE62 4.2 91.8 1.0 C1 B:65C501 4.3 0.1 1.0 O B:ILE62 4.3 94.9 1.0 C15 B:65C501 4.3 0.1 1.0 CG1 B:VAL70 4.5 87.7 1.0 C2 B:65C501 4.5 95.6 1.0 C20 B:65C501 4.6 0.7 1.0 C6 B:65C501 4.7 0.6 1.0 CD1 B:PHE67 4.8 97.5 1.0 N B:VAL70 4.8 82.5 1.0 N7 B:65C501 4.9 0.8 1.0 CA B:VAL70 4.9 80.7 1.0 CA B:ILE62 4.9 86.8 1.0 C13 B:65C501 5.0 0.7 1.0

F.F.Wagner, J.A.Bishop, J.P.Gale, X.Shi, M.Walk, J.Ketterman, D.Patnaik, D.Barker, D.Walpita, A.J.Campbell, S.Nguyen, M.Lewis, L.Ross, M.Weiwer, W.F.An, A.R.Germain, P.P.Nag, S.Metkar, T.Kaya, S.Dandapani, D.E.Olson, A.L.Barbe, F.Lazzaro, J.R.Sacher, J.H.Cheah, D.Fei, J.Perez, B.Munoz, M.Palmer, K.Stegmaier, S.L.Schreiber, E.Scolnick, Y.L.Zhang, S.J.Haggarty, E.B.Holson, J.Q.Pan. Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects. Acs Chem.Biol. V. 11 1952 2016.
ISSN: ESSN 1554-8937
PubMed: 27128528
DOI: 10.1021/ACSCHEMBIO.6B00306