Calcium in PDB 5g3m: Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor.

All present enzymatic activity of Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor.:
3.1.1.4;

The structure of Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor., PDB code: 5g3m was solved by J.Sandmark, C.Bodin, K.Hallberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.70 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	27.570, 85.122, 103.316, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 23.2

The binding sites of Calcium atom in the Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor. (pdb code 5g3m). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor., PDB code: 5g3m:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca200 b:15.8 occ:1.00 O A:PHE26 2.3 15.2 1.0 O A:GLY30 2.3 17.4 1.0 OD1 A:ASP47 2.4 14.8 1.0 O A:GLY28 2.4 16.7 1.0 OD2 A:ASP47 2.4 16.2 1.0 O4 A:PEG1128 2.5 27.3 1.0 O15 A:9JH1134 2.5 18.1 1.0 CG A:ASP47 2.8 15.6 1.0 C A:PHE26 3.5 15.6 1.0 C A:GLY30 3.5 18.1 1.0 C14 A:9JH1134 3.6 18.8 1.0 C A:GLY28 3.6 17.8 1.0 C4 A:PEG1128 3.8 32.7 1.0 N A:GLY28 3.8 17.1 1.0 N16 A:9JH1134 3.9 16.9 1.0 N A:GLY30 3.9 18.3 1.0 CA A:GLY30 4.2 18.7 1.0 C3 A:PEG1128 4.3 34.4 1.0 CA A:PHE26 4.3 15.6 1.0 CB A:ASP47 4.3 15.9 1.0 CA A:GLY28 4.4 17.6 1.0 N A:CYS27 4.5 16.1 1.0 C A:LEU29 4.5 19.9 1.0 CA A:CYS27 4.5 16.1 1.0 N A:GLY31 4.5 18.1 1.0 C A:CYS27 4.6 16.9 1.0 N A:LEU29 4.6 18.7 1.0 O A:HOH2020 4.6 21.8 1.0 CB A:PHE26 4.7 15.4 1.0 O A:CYS43 4.7 15.2 1.0 CA A:LEU29 4.7 19.9 1.0 C2 A:PEG1128 4.8 41.6 1.0 CA A:GLY31 4.8 18.6 1.0 C11 A:9JH1134 4.9 18.2 1.0

Calcium binding site 2 out of 2 in the Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Discovery of A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca200 b:16.0 occ:1.00 O B:PHE26 2.3 15.5 1.0 O B:GLY30 2.3 17.6 1.0 OD2 B:ASP47 2.4 18.9 1.0 O1 B:PEG1132 2.4 22.2 0.5 O B:GLY28 2.4 18.4 1.0 O1 B:PEG1132 2.4 22.7 0.5 O15 B:9JH1133 2.5 16.5 1.0 OD1 B:ASP47 2.5 17.1 1.0 CG B:ASP47 2.8 17.1 1.0 C1 B:PEG1132 3.2 22.2 0.5 C B:GLY30 3.5 19.0 1.0 C14 B:9JH1133 3.5 18.5 1.0 C B:PHE26 3.5 15.4 1.0 C1 B:PEG1132 3.5 22.6 0.5 C B:GLY28 3.6 19.0 1.0 N16 B:9JH1133 3.8 17.0 1.0 N B:GLY30 3.8 19.9 1.0 N B:GLY28 3.8 17.3 1.0 CA B:GLY30 4.1 19.5 1.0 CA B:PHE26 4.3 15.4 1.0 CB B:ASP47 4.3 16.6 1.0 C B:LEU29 4.4 21.4 1.0 CA B:GLY28 4.4 18.1 1.0 O2 B:PEG1132 4.4 23.4 0.5 C2 B:PEG1132 4.4 22.9 0.5 N B:CYS27 4.5 15.2 1.0 C3 B:PEG1132 4.5 22.8 0.5 CA B:CYS27 4.5 15.9 1.0 C2 B:PEG1132 4.5 23.1 0.5 C1 B:DMS1125 4.5 27.6 1.0 N B:GLY31 4.6 18.4 1.0 C B:CYS27 4.6 16.5 1.0 O B:HOH2013 4.6 16.9 1.0 N B:LEU29 4.6 20.4 1.0 O2 B:PEG1132 4.7 23.5 0.5 O B:CYS43 4.7 13.7 1.0 CB B:PHE26 4.7 15.3 1.0 CA B:LEU29 4.7 22.6 1.0 C11 B:9JH1133 4.8 18.4 1.0 CA B:GLY31 4.8 18.0 1.0 C4 B:PEG1132 4.9 22.7 0.5

F.Giordanetto, D.Pettersen, I.Starke, P.Nordberg, M.Dahlstrom, L.Knerr, N.Selmi, B.Rosengren, L.O.Larsson, J.Sandmark, M.Castaldo, N.Dekker, U.Karlsson, E.Hurt-Camejo. Discovery of AZD2716: A Novel Secreted Phospholipase A2 (SPLA2) Inhibitor For the Treatment of Coronary Artery Disease Acs Med.Chem.Lett. V. 7 884 2016.
ISSN: ISSN 1948-5875
PubMed: 27774123
DOI: 10.1021/ACSMEDCHEMLETT.6B00188