Calcium in PDB 4xw5: X-Ray Structure of Pkac with Atp, CP20, Calcium Ions

All present enzymatic activity of X-Ray Structure of Pkac with Atp, CP20, Calcium Ions:
2.7.11.11;

The structure of X-Ray Structure of Pkac with Atp, CP20, Calcium Ions, PDB code: 4xw5 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 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.755, 79.331, 98.176, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 25.2

The binding sites of Calcium atom in the X-Ray Structure of Pkac with Atp, CP20, Calcium Ions (pdb code 4xw5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of Pkac with Atp, CP20, Calcium Ions, PDB code: 4xw5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Pkac with Atp, CP20, Calcium Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Pkac with Atp, CP20, Calcium Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:20.4 occ:1.00 O1B A:ATP403 2.3 19.5 1.0 O3G A:ATP403 2.4 25.9 1.0 OD1 A:ASP184 2.4 22.5 1.0 O A:HOH802 2.4 47.8 1.0 OD2 A:ASP184 2.4 13.8 1.0 O A:HOH594 2.6 24.7 1.0 O A:HOH598 2.7 29.4 1.0 CG A:ASP184 2.7 18.2 1.0 PB A:ATP403 3.6 26.4 1.0 PG A:ATP403 3.7 27.5 1.0 O3B A:ATP403 4.0 25.2 1.0 NZ A:LYS72 4.1 22.2 1.0 CA A:GLY186 4.1 16.5 1.0 CA A:CA402 4.2 20.1 1.0 CB A:ASP184 4.3 16.1 1.0 O A:HOH787 4.4 34.3 0.5 O A:HOH595 4.4 15.4 1.0 O1G A:ATP403 4.4 19.9 1.0 N A:GLY186 4.5 18.2 1.0 O3A A:ATP403 4.6 19.7 1.0 O2B A:ATP403 4.6 29.2 1.0 O A:HOH603 4.7 24.2 1.0 OD2 A:ASP166 4.7 25.8 1.0 O2G A:ATP403 4.8 26.9 1.0 O1A A:ATP403 4.8 26.4 1.0 PA A:ATP403 4.9 20.1 1.0 OE1 A:GLU91 4.9 16.7 1.0 O2A A:ATP403 4.9 25.7 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Pkac with Atp, CP20, Calcium Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Pkac with Atp, CP20, Calcium Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:20.1 occ:1.00 O1A A:ATP403 2.3 26.4 1.0 OD1 A:ASN171 2.4 24.4 1.0 OD2 A:ASP184 2.4 13.8 1.0 O1G A:ATP403 2.4 19.9 1.0 O A:HOH596 2.6 20.9 1.0 O A:HOH595 2.6 15.4 1.0 CG A:ASN171 3.4 20.4 1.0 CG A:ASP184 3.4 18.2 1.0 PG A:ATP403 3.4 27.5 1.0 O3G A:ATP403 3.5 25.9 1.0 PA A:ATP403 3.6 20.1 1.0 ND2 A:ASN171 3.7 16.8 1.0 CB A:ASP184 3.8 16.1 1.0 O A:HOH597 4.0 29.0 1.0 O A:HOH708 4.0 43.9 1.0 O3A A:ATP403 4.1 19.7 1.0 O1B A:ATP403 4.1 19.5 1.0 O A:HOH788 4.2 16.2 1.0 CA A:CA401 4.2 20.4 1.0 O3B A:ATP403 4.2 25.2 1.0 OD2 A:ASP166 4.4 25.8 1.0 PB A:ATP403 4.5 26.4 1.0 OD1 A:ASP184 4.5 22.5 1.0 CE A:LYS168 4.5 22.1 1.0 O2A A:ATP403 4.6 25.7 1.0 O5' A:ATP403 4.7 18.1 1.0 O2G A:ATP403 4.7 26.9 1.0 O B:HOH713 4.7 28.6 1.0 CB A:ASN171 4.8 21.9 1.0 O A:GLU170 4.8 19.3 1.0 NZ A:LYS168 4.8 17.7 1.0 C5' A:ATP403 4.8 15.4 1.0 O3' A:ATP403 4.9 22.7 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