Magnesium in PDB 4xw6: X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions

All present enzymatic activity of X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions:
2.7.11.11;

The structure of X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions, PDB code: 4xw6 was solved by O.Gerlits, J.Tian, A.Das, S.Taylor, P.Langan, T.W.Heller, A.Kovalevsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.304, 79.228, 97.820, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 26.5

The binding sites of Magnesium atom in the X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions (pdb code 4xw6). 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 Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions, PDB code: 4xw6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:43.3 occ:1.00 O2 A:PO4404 2.1 49.0 0.6 O A:HOH714 2.2 27.6 1.0 OD2 A:ASP184 2.3 17.6 1.0 O A:HOH713 2.3 28.7 1.0 O1B A:ADP403 2.4 52.4 1.0 OD1 A:ASP184 2.7 23.8 1.0 CG A:ASP184 2.8 26.7 1.0 PB A:ADP403 3.3 47.5 1.0 O3B A:ADP403 3.3 41.0 1.0 P A:PO4404 3.4 30.4 0.6 O3 A:PO4404 3.6 15.9 0.6 OD2 A:ASP166 3.8 30.9 1.0 MG A:MG402 3.8 33.4 1.0 O1 A:PO4404 4.0 32.4 0.6 O2B A:ADP403 4.0 44.1 1.0 CB A:ASP184 4.3 16.3 1.0 CE2 A:PHE54 4.4 65.5 1.0 SG B:CYS621 4.4 31.2 0.4 CD2 A:PHE54 4.4 71.3 1.0 O4 A:PO4404 4.5 24.7 0.6 O3A A:ADP403 4.6 27.8 1.0 O A:HOH705 4.6 24.5 1.0 CA A:GLY186 4.6 17.4 1.0 N A:GLY186 4.7 12.6 1.0 O2A A:ADP403 4.7 26.1 1.0 NZ A:LYS72 4.8 32.2 1.0 CE2 A:PHE187 4.9 26.2 1.0 CG A:ASP166 4.9 18.3 1.0

Magnesium binding site 2 out of 2 in the X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of X-Ray Structure of Pkac with Adp, Free Phosphate Ion, CP20, Magnesium Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:33.4 occ:1.00 O2A A:ADP403 1.9 26.1 1.0 O3B A:ADP403 2.1 41.0 1.0 OD1 A:ASN171 2.2 21.9 1.0 OD2 A:ASP184 2.3 17.6 1.0 O A:HOH712 2.3 30.9 1.0 O3 A:PO4404 2.5 15.9 0.6 PB A:ADP403 3.2 47.5 1.0 PA A:ADP403 3.2 28.1 1.0 CG A:ASN171 3.2 16.4 1.0 CG A:ASP184 3.2 26.7 1.0 P A:PO4404 3.4 30.4 0.6 O2 A:PO4404 3.4 49.0 0.6 O3A A:ADP403 3.5 27.8 1.0 ND2 A:ASN171 3.5 13.3 1.0 CB A:ASP184 3.6 16.3 1.0 O1B A:ADP403 3.6 52.4 1.0 O4 A:PO4404 3.8 24.7 0.6 MG A:MG401 3.8 43.3 1.0 O5' A:ADP403 4.1 24.5 1.0 O1A A:ADP403 4.1 22.9 1.0 O3' A:ADP403 4.3 19.8 1.0 OD1 A:ASP184 4.3 23.8 1.0 C5' A:ADP403 4.3 16.4 1.0 O B:HOH719 4.4 19.0 0.5 O2B A:ADP403 4.5 44.1 1.0 CB A:ASN171 4.6 14.8 1.0 OD2 A:ASP166 4.8 30.9 1.0 CE A:LYS168 4.8 14.4 1.0 O1 A:PO4404 4.8 32.4 0.6 C3' A:ADP403 4.8 19.9 1.0 CA A:GLY52 4.9 46.1 1.0 CA A:ASN171 5.0 15.7 1.0

O.Gerlits, J.Tian, A.Das, S.Taylor, P.Langan, W.T.Heller, A.Kovalevsky. Phosphoryl Transfer Reaction Snapshots in Crystals: Insights Into the Mechanism of Protein Kinase A Catalytic Subunit. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
PubMed: 25925954
DOI: 10.1074/JBC.M115.643213