Calcium in PDB 5owc: Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors

All present enzymatic activity of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors:
3.1.1.4;

The structure of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors, PDB code: 5owc was solved by J.S.Sandmark, R.G.Roth, L.Knerr, C.Bodin, D.Pettersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	27.850, 86.510, 103.440, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.1

The structure of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Calcium atom in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors (pdb code 5owc). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors, PDB code: 5owc:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:23.7 occ:1.00 O A:PHE26 2.3 20.1 1.0 O27 A:AYZ202 2.3 29.0 1.0 O A:GLY28 2.3 22.9 1.0 O A:GLY30 2.4 25.2 1.0 O12 A:AYZ202 2.5 22.7 1.0 OD2 A:ASP47 2.5 25.8 1.0 OD1 A:ASP47 2.5 23.3 1.0 CG A:ASP47 2.9 24.7 1.0 C A:PHE26 3.5 21.7 1.0 C A:GLY30 3.5 27.0 1.0 C10 A:AYZ202 3.5 23.7 1.0 C26 A:AYZ202 3.6 29.8 1.0 C A:GLY28 3.6 23.2 1.0 N A:GLY28 3.9 21.8 1.0 N11 A:AYZ202 3.9 22.4 1.0 N A:GLY30 3.9 27.6 1.0 CA A:GLY30 4.2 26.9 1.0 C25 A:AYZ202 4.3 29.1 1.0 CA A:PHE26 4.3 23.3 1.0 CB A:ASP47 4.4 23.4 1.0 CA A:GLY28 4.4 23.5 1.0 C A:LEU29 4.4 27.3 1.0 O28 A:AYZ202 4.4 34.5 1.0 N A:CYS27 4.5 21.6 1.0 CA A:CYS27 4.5 21.7 1.0 N A:LEU29 4.5 25.6 1.0 C A:CYS27 4.6 22.3 1.0 N A:GLY31 4.6 26.9 1.0 O A:HOH311 4.6 33.2 1.0 CA A:LEU29 4.7 26.9 1.0 C23 A:AYZ202 4.7 25.9 1.0 CB A:PHE26 4.7 23.7 1.0 C8 A:AYZ202 4.8 23.8 1.0 CA A:GLY31 4.8 27.5 1.0 O A:CYS43 4.9 20.0 1.0 O A:DMS203 4.9 42.2 1.0 C22 A:AYZ202 5.0 26.4 1.0 O A:LEU29 5.0 28.4 1.0

Calcium binding site 2 out of 2 in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:21.3 occ:1.00 O28 B:AYZ202 2.3 27.8 1.0 O B:PHE26 2.3 19.7 1.0 O B:GLY30 2.3 23.9 1.0 O B:GLY28 2.3 22.4 1.0 O12 B:AYZ202 2.5 20.8 1.0 OD2 B:ASP47 2.5 22.1 1.0 OD1 B:ASP47 2.5 21.8 1.0 CG B:ASP47 2.9 21.6 1.0 C B:GLY30 3.4 25.2 1.0 C10 B:AYZ202 3.5 22.8 1.0 C B:PHE26 3.5 20.7 1.0 C B:GLY28 3.6 23.5 1.0 C26 B:AYZ202 3.6 31.5 1.0 N B:GLY30 3.8 26.0 1.0 N11 B:AYZ202 3.8 20.8 1.0 N B:GLY28 3.9 22.0 1.0 CA B:GLY30 4.1 25.6 1.0 C B:LEU29 4.3 25.8 1.0 CA B:PHE26 4.3 21.0 1.0 O27 B:AYZ202 4.3 33.8 1.0 CA B:GLY28 4.4 22.7 1.0 CB B:ASP47 4.4 20.3 1.0 C25 B:AYZ202 4.4 29.2 1.0 N B:CYS27 4.5 20.8 1.0 N B:GLY31 4.5 24.3 1.0 N B:LEU29 4.5 24.6 1.0 C1 B:DMS203 4.6 42.2 1.0 CA B:CYS27 4.6 21.5 1.0 C B:CYS27 4.6 22.2 1.0 CA B:LEU29 4.6 26.2 1.0 O B:HOH322 4.7 27.1 1.0 CB B:PHE26 4.7 21.0 1.0 C23 B:AYZ202 4.8 26.0 1.0 C8 B:AYZ202 4.8 22.3 1.0 CA B:GLY31 4.8 25.0 1.0 O B:CYS43 4.9 18.4 1.0 O B:LEU29 4.9 26.0 1.0 C22 B:AYZ202 5.0 27.0 1.0

L.Knerr, F.Giordanetto, P.Nordberg, D.Pettersen, N.Selmi, H.G.Beisel, H.De La Motte, T.Olsson, T.D.J.Perkins, M.Herslof, A.Mansson, M.Dahlstrom, I.Starke, J.Broddefalk, G.Saarinen, F.Klingegard, E.Hurt-Camejo, B.Rosengren, J.Brengdahl, F.Jansen, M.Rohman, J.Sandmark, K.Hallberg, T.Akerud, R.G.Roth, M.Ahlqvist. Discovery of A Series of Indole-2 Carboxamides As Selective Secreted Phospholipase A2TYPE X (SPLA2-X) Inhibitors. Acs Med Chem Lett V. 9 594 2018.
ISSN: ISSN 1948-5875
PubMed: 30034585
DOI: 10.1021/ACSMEDCHEMLETT.7B00505