Calcium in PDB 5ow8: 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: 5ow8 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)	44.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	27.652, 85.367, 102.954, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 25.2

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
Chlorine	(Cl)	4 atoms

The binding sites of Calcium atom in the Indole-2 Carboxamides As Selective Secreted Phospholipase A2 Type X (SPLA2-X) Inhibitors (pdb code 5ow8). 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: 5ow8:
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:18.2 occ:1.00 O A:GLY28 2.3 19.4 1.0 O A:PHE26 2.3 17.8 1.0 O A:GLY30 2.4 20.1 1.0 O A:DMS203 2.4 27.4 1.0 O11 A:AYN206 2.5 20.5 1.0 OD2 A:ASP47 2.5 18.1 1.0 OD1 A:ASP47 2.6 17.9 1.0 CG A:ASP47 2.9 18.1 1.0 C10 A:AYN206 3.5 21.0 1.0 C A:GLY30 3.5 20.4 1.0 C A:GLY28 3.5 19.5 1.0 C A:PHE26 3.5 18.2 1.0 S A:DMS203 3.5 28.4 1.0 N12 A:AYN206 3.7 20.0 1.0 N A:GLY30 3.8 20.2 1.0 N A:GLY28 3.9 18.8 1.0 CA A:GLY30 4.1 20.3 1.0 C1 A:DMS203 4.2 28.3 1.0 CA A:PHE26 4.3 18.4 1.0 CA A:GLY28 4.3 19.2 1.0 C A:LEU29 4.3 20.2 1.0 CB A:ASP47 4.4 18.2 1.0 N A:LEU29 4.5 19.8 1.0 N A:CYS27 4.5 18.2 1.0 N A:GLY31 4.6 20.8 1.0 C A:CYS27 4.6 18.5 1.0 CA A:LEU29 4.6 20.3 1.0 CA A:CYS27 4.6 18.2 1.0 O A:HOH316 4.7 22.0 1.0 CB A:PHE26 4.7 18.5 1.0 C8 A:AYN206 4.8 21.2 1.0 O A:CYS43 4.8 18.0 1.0 C2 A:DMS204 4.8 31.9 1.0 CA A:GLY31 4.9 20.9 1.0 C2 A:DMS203 5.0 28.6 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:17.9 occ:1.00 O B:PHE26 2.3 18.0 1.0 O B:GLY28 2.3 20.9 1.0 O B:DMS202 2.3 27.5 1.0 O B:GLY30 2.3 20.4 1.0 O11 B:AYN206 2.5 20.2 1.0 OD2 B:ASP47 2.5 16.9 1.0 OD1 B:ASP47 2.6 17.5 1.0 CG B:ASP47 2.9 17.5 1.0 C B:GLY30 3.5 21.2 1.0 S B:DMS202 3.5 27.9 1.0 C B:PHE26 3.5 18.4 1.0 C10 B:AYN206 3.5 21.1 1.0 C B:GLY28 3.5 21.2 1.0 N12 B:AYN206 3.7 20.5 1.0 N B:GLY30 3.8 22.1 1.0 N B:GLY28 3.9 19.7 1.0 CA B:GLY30 4.1 21.7 1.0 CA B:PHE26 4.3 18.5 1.0 C1 B:DMS202 4.3 27.8 1.0 CA B:GLY28 4.3 20.4 1.0 C B:LEU29 4.3 22.8 1.0 CB B:ASP47 4.4 17.3 1.0 N B:CYS27 4.5 18.6 1.0 N B:LEU29 4.5 22.1 1.0 CA B:CYS27 4.6 18.8 1.0 C B:CYS27 4.6 19.2 1.0 N B:GLY31 4.6 21.2 1.0 O B:HOH315 4.6 21.3 1.0 CA B:LEU29 4.7 23.3 1.0 C2 B:DMS204 4.7 37.8 1.0 O B:CYS43 4.8 17.6 1.0 CB B:PHE26 4.8 18.6 1.0 C8 B:AYN206 4.8 21.6 1.0 C2 B:DMS202 4.9 28.1 1.0 CA B:GLY31 4.9 21.0 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