Magnesium in PDB 1pyx: Gsk-3 Beta Complexed with Amp-Pnp

All present enzymatic activity of Gsk-3 Beta Complexed with Amp-Pnp:
2.7.1.37;

The structure of Gsk-3 Beta Complexed with Amp-Pnp, PDB code: 1pyx was solved by J.A.Bertrand, S.Thieffine, A.Vulpetti, C.Cristiani, B.Valsasina, S.Knapp, H.M.Kalisz, M.Flocco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.691, 85.209, 178.138, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Magnesium atom in the Gsk-3 Beta Complexed with Amp-Pnp (pdb code 1pyx). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Gsk-3 Beta Complexed with Amp-Pnp, PDB code: 1pyx:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Gsk-3 Beta Complexed with Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Gsk-3 Beta Complexed with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1002 b:44.8 occ:1.00 O2G A:ANP1001 2.0 40.1 1.0 O2A A:ANP1001 2.1 33.4 1.0 OD1 A:ASN186 2.1 26.2 1.0 OD2 A:ASP200 2.2 35.2 1.0 N3B A:ANP1001 2.8 41.3 1.0 PG A:ANP1001 3.0 41.8 1.0 CG A:ASN186 3.2 26.9 1.0 CG A:ASP200 3.2 33.6 1.0 PA A:ANP1001 3.5 36.8 1.0 ND2 A:ASN186 3.6 27.2 1.0 CB A:ASP200 3.7 30.8 1.0 MG A:MG1003 3.8 35.4 1.0 PB A:ANP1001 3.9 40.3 1.0 O2B A:ANP1001 4.0 43.0 1.0 CE A:LYS183 4.1 21.6 1.0 O3G A:ANP1001 4.1 42.5 1.0 O3' A:ANP1001 4.1 36.2 1.0 O1G A:ANP1001 4.1 43.5 1.0 O3A A:ANP1001 4.2 39.0 1.0 NZ A:LYS183 4.2 23.5 1.0 O5' A:ANP1001 4.2 37.9 1.0 OD1 A:ASP200 4.2 34.3 1.0 O1A A:ANP1001 4.3 36.0 1.0 C5' A:ANP1001 4.3 34.9 1.0 CB A:ASN186 4.5 26.1 1.0 C3' A:ANP1001 4.6 34.5 1.0 OD2 A:ASP181 4.6 31.4 1.0 O A:GLN185 4.7 28.1 1.0 CA A:ASN186 4.8 29.0 1.0 C A:GLN185 4.9 28.4 1.0 N A:ASN186 5.0 27.1 1.0

Magnesium binding site 2 out of 4 in the Gsk-3 Beta Complexed with Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Gsk-3 Beta Complexed with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1003 b:35.4 occ:1.00 O2B A:ANP1001 2.2 43.0 1.0 O A:HOH665 2.2 30.2 1.0 OD2 A:ASP200 2.2 35.2 1.0 OD1 A:ASP200 2.2 34.3 1.0 O3G A:ANP1001 2.3 42.5 1.0 O A:HOH664 2.4 41.2 1.0 CG A:ASP200 2.5 33.6 1.0 PG A:ANP1001 3.1 41.8 1.0 N3B A:ANP1001 3.2 41.3 1.0 PB A:ANP1001 3.2 40.3 1.0 O2G A:ANP1001 3.4 40.1 1.0 MG A:MG1002 3.8 44.8 1.0 OD2 A:ASP181 3.9 31.4 1.0 O A:HOH639 4.0 40.1 1.0 CB A:ASP200 4.0 30.8 1.0 O2A A:ANP1001 4.1 33.4 1.0 O A:HOH534 4.1 37.4 1.0 O A:HOH638 4.2 40.7 1.0 O1B A:ANP1001 4.2 38.8 1.0 NZ A:LYS85 4.3 30.3 1.0 O3A A:ANP1001 4.5 39.0 1.0 O1G A:ANP1001 4.5 43.5 1.0 N A:GLY202 4.6 28.0 1.0 CA A:GLY202 4.6 28.7 1.0 O A:HOH567 4.6 35.2 1.0 OG A:SER203 4.6 28.7 1.0 O A:ASP200 4.7 29.5 1.0 PA A:ANP1001 4.8 36.8 1.0 CA A:ASP200 4.8 30.2 1.0 C A:ASP200 4.9 30.6 1.0 ND2 A:ASN186 4.9 27.2 1.0 C A:GLY202 4.9 29.2 1.0 OD1 A:ASN186 5.0 26.2 1.0 O A:HOH626 5.0 39.6 1.0

Magnesium binding site 3 out of 4 in the Gsk-3 Beta Complexed with Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Gsk-3 Beta Complexed with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2002 b:59.1 occ:1.00 O2G B:ANP2001 1.9 51.7 1.0 OD1 B:ASN186 2.1 24.7 1.0 O2A B:ANP2001 2.2 38.6 1.0 OD2 B:ASP200 2.3 34.7 1.0 N3B B:ANP2001 2.8 49.2 1.0 PG B:ANP2001 3.0 51.8 1.0 CG B:ASN186 3.2 27.5 1.0 CG B:ASP200 3.3 32.7 1.0 PA B:ANP2001 3.6 39.8 1.0 ND2 B:ASN186 3.7 25.8 1.0 CB B:ASP200 3.8 27.6 1.0 PB B:ANP2001 3.9 46.4 1.0 MG B:MG2003 3.9 46.6 1.0 CE B:LYS183 4.0 34.8 1.0 O1G B:ANP2001 4.1 52.6 1.0 O3G B:ANP2001 4.1 52.1 1.0 O3' B:ANP2001 4.1 43.4 1.0 NZ B:LYS183 4.2 36.8 1.0 O3A B:ANP2001 4.2 44.7 1.0 O2B B:ANP2001 4.2 48.4 1.0 C5' B:ANP2001 4.3 42.2 1.0 O5' B:ANP2001 4.3 44.3 1.0 OD1 B:ASP200 4.3 32.6 1.0 O1A B:ANP2001 4.4 39.3 1.0 O B:HOH623 4.4 48.4 1.0 CB B:ASN186 4.5 27.1 1.0 C3' B:ANP2001 4.6 40.8 1.0 O B:GLN185 4.7 28.9 1.0 OD2 B:ASP181 4.7 30.7 1.0 CA B:ASN186 4.8 27.8 1.0 C B:GLN185 4.9 29.1 1.0 N B:ASN186 4.9 27.9 1.0

Magnesium binding site 4 out of 4 in the Gsk-3 Beta Complexed with Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Gsk-3 Beta Complexed with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2003 b:46.6 occ:1.00 O2B B:ANP2001 2.1 48.4 1.0 OD1 B:ASP200 2.2 32.6 1.0 OD2 B:ASP200 2.2 34.7 1.0 O B:HOH667 2.3 31.9 1.0 O3G B:ANP2001 2.4 52.1 1.0 O B:HOH666 2.4 45.1 1.0 CG B:ASP200 2.5 32.7 1.0 PG B:ANP2001 3.1 51.8 1.0 PB B:ANP2001 3.2 46.4 1.0 N3B B:ANP2001 3.2 49.2 1.0 O2G B:ANP2001 3.4 51.7 1.0 MG B:MG2002 3.9 59.1 1.0 OD2 B:ASP181 4.0 30.7 1.0 CB B:ASP200 4.0 27.6 1.0 O2A B:ANP2001 4.1 38.6 1.0 O B:HOH622 4.1 41.5 1.0 O B:HOH657 4.2 46.5 1.0 O1B B:ANP2001 4.2 44.6 1.0 O3A B:ANP2001 4.4 44.7 1.0 NZ B:LYS85 4.5 28.7 1.0 O1G B:ANP2001 4.5 52.6 1.0 CA B:GLY202 4.5 28.2 1.0 N B:GLY202 4.5 27.9 1.0 OG B:SER203 4.7 29.8 1.0 PA B:ANP2001 4.7 39.8 1.0 O B:ASP200 4.7 28.0 1.0 CA B:ASP200 4.8 27.2 1.0 C B:ASP200 4.9 28.4 1.0 O B:HOH624 4.9 41.1 1.0 C B:GLY202 4.9 27.5 1.0 O1A B:ANP2001 5.0 39.3 1.0 ND2 B:ASN186 5.0 25.8 1.0

J.A.Bertrand, S.Thieffine, A.Vulpetti, C.Cristiani, B.Valsasina, S.Knapp, H.M.Kalisz, M.Flocco. Structural Characterization of the Gsk-3BETA Active Site Using Selective and Non-Selective Atp-Mimetic Inhibitors J.Mol.Biol. V. 333 393 2003.
ISSN: ISSN 0022-2836
PubMed: 14529625
DOI: 10.1016/J.JMB.2003.08.031