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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 5hln:

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

Chlorine (Cl) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021, PDB code: 5hln:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5hln

Go back to Magnesium Binding Sites List in 5hln
Magnesium binding site 1 out of 2 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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:Mg502

b:0.5
occ:1.00
OD2 A:ASP264 2.2 0.4 1.0
OE1 A:GLU268 2.2 0.0 1.0
OE2 A:GLU268 2.2 0.1 1.0
CD A:GLU268 2.6 0.5 1.0
CG A:ASP264 3.2 98.2 1.0
OD1 A:ASP264 3.4 94.7 1.0
CG A:GLU268 4.1 94.7 1.0
OD2 A:ASP260 4.1 0.0 1.0
O A:PRO258 4.6 96.0 1.0
CB A:ASP264 4.6 82.2 1.0
CG A:ASP260 4.8 0.3 1.0
CB A:ASP260 4.9 0.1 1.0
N A:ASP260 4.9 87.0 1.0
CB A:GLU268 4.9 94.8 1.0

Magnesium binding site 2 out of 2 in 5hln

Go back to Magnesium Binding Sites List in 5hln
Magnesium binding site 2 out of 2 in the X-Ray Crystal Structure of GSK3B in Complex with CHIR99021


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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
B:Mg502

b:97.3
occ:1.00
OD2 B:ASP264 2.2 0.5 1.0
OE2 B:GLU268 2.2 0.4 1.0
OE1 B:GLU268 2.2 0.1 1.0
CD B:GLU268 2.5 1.0 1.0
CG B:ASP264 3.3 0.7 1.0
OD2 B:ASP260 3.6 0.6 1.0
OD1 B:ASP264 3.7 0.9 1.0
O B:PRO258 3.8 0.2 1.0
CG B:GLU268 4.1 0.1 1.0
CG B:ASP260 4.2 0.2 1.0
N B:ASP260 4.6 0.6 1.0
CB B:ASP264 4.6 0.7 1.0
OD1 B:ASP260 4.7 0.0 1.0
CB B:GLU268 4.8 0.8 1.0
CB B:ASP260 4.9 0.7 1.0
C B:PRO258 5.0 0.0 1.0

Reference:

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
Page generated: Tue Aug 12 10:53:13 2025

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