Calcium in PDB 4uy1: Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors

All present enzymatic activity of Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors:
3.1.1.4;

The structure of Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors, PDB code: 4uy1 was solved by J.Sandmark, L.Oster, K.Hallberg, C.Bodin, H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.60 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	27.765, 86.600, 104.187, 90.00, 90.00, 90.00
R / Rfree (%)	18.651 / 22.958

The binding sites of Calcium atom in the Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors (pdb code 4uy1). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors, PDB code: 4uy1:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Novel Pyrazole Series of Group X Secretory Phospholipase A2 (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 Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca200 b:25.5 occ:1.00 O A:GLY30 2.3 26.2 1.0 O A:GLY28 2.4 25.9 1.0 O A:PHE26 2.4 25.9 1.0 O14 A:TJM1130 2.4 25.9 1.0 OD2 A:ASP47 2.5 23.4 1.0 OD1 A:ASP47 2.5 24.7 1.0 OH2 A:1PE1125 2.7 29.2 1.0 CG A:ASP47 2.9 24.7 1.0 C A:GLY30 3.5 27.1 1.0 C13 A:TJM1130 3.6 27.2 1.0 C A:GLY28 3.6 25.6 1.0 C A:PHE26 3.6 25.0 1.0 C22 A:1PE1125 3.8 36.0 1.0 C12 A:1PE1125 3.8 31.1 1.0 N A:GLY30 3.8 26.4 1.0 N A:GLY28 3.9 24.4 1.0 CA A:GLY30 4.1 26.2 1.0 N15 A:TJM1130 4.2 26.8 1.0 C A:LEU29 4.3 27.9 1.0 CA A:PHE26 4.3 25.1 1.0 O A:HOH2027 4.3 41.2 1.0 CB A:ASP47 4.4 23.9 1.0 CA A:GLY28 4.4 24.7 1.0 C1 A:DMS1127 4.5 37.2 1.0 N A:LEU29 4.5 27.7 1.0 N A:GLY31 4.5 27.6 1.0 OH3 A:1PE1125 4.5 36.5 1.0 O A:HOH2018 4.5 35.4 1.0 N A:CYS27 4.6 24.8 1.0 C A:CYS27 4.6 24.8 1.0 CA A:CYS27 4.6 25.1 1.0 CA A:LEU29 4.7 28.2 1.0 C10 A:TJM1130 4.7 27.6 1.0 CB A:PHE26 4.7 24.2 1.0 O A:CYS43 4.8 22.9 1.0 CA A:GLY31 4.8 28.0 1.0 N11 A:TJM1130 4.8 29.6 1.0 O A:LEU29 5.0 29.9 1.0

Calcium binding site 2 out of 2 in the Novel Pyrazole Series of Group X Secretory Phospholipase A2 (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 Novel Pyrazole Series of Group X Secretory Phospholipase A2 (SPLA2-X) Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca200 b:27.9 occ:1.00 O14 B:TJM1129 2.2 34.6 1.0 O B:PHE26 2.3 23.5 1.0 O B:GLY30 2.3 28.9 1.0 O B:GLY28 2.4 25.2 1.0 OD2 B:ASP47 2.4 24.2 1.0 OD1 B:ASP47 2.5 25.0 1.0 O B:HOH2008 2.6 30.2 1.0 CG B:ASP47 2.8 25.8 1.0 C13 B:TJM1129 3.3 41.2 1.0 C B:GLY30 3.5 28.2 1.0 C B:PHE26 3.5 24.5 1.0 C B:GLY28 3.6 27.6 1.0 N B:GLY30 3.9 28.1 1.0 N B:GLY28 4.0 26.1 1.0 N15 B:TJM1129 4.0 36.0 1.0 CA B:GLY30 4.2 28.3 1.0 CA B:PHE26 4.2 24.5 1.0 C B:LEU29 4.3 30.3 1.0 CB B:ASP47 4.4 25.2 1.0 O B:HOH2009 4.4 32.0 1.0 CA B:GLY28 4.5 26.9 1.0 C10 B:TJM1129 4.5 43.8 1.0 C26 B:1PE1125 4.5 44.5 1.0 N B:CYS27 4.5 25.9 1.0 N B:GLY31 4.5 28.1 1.0 C16 B:1PE1125 4.6 47.4 1.0 N B:LEU29 4.6 30.5 1.0 CB B:PHE26 4.6 24.6 1.0 OH7 B:1PE1125 4.7 46.8 1.0 N11 B:TJM1129 4.7 45.8 1.0 C B:CYS27 4.7 25.6 1.0 O B:DMS1127 4.7 48.1 1.0 CA B:LEU29 4.7 33.7 1.0 CA B:CYS27 4.7 25.4 1.0 CA B:GLY31 4.8 25.5 1.0 O B:CYS43 4.8 25.1 1.0 O B:LEU29 4.9 29.7 1.0

H.Chen, L.Knerr, T.Akerud, K.Hallberg, C.Bodin, L.Oster, M.Rohman, K.Osterlund, H.G.Beisel, T.Olsson, J.Brengdhal, J.Sandmark. Discovery of A Novel Pyrazole Series of Group X Secreted Phospholipase A2 Inhibitor (SPLA2X) Via Fragment Based Virtual Screening Bioorg.Med.Chem.Lett. 2014.
ISSN: ESSN 1464-3405
PubMed: 25316315
DOI: 10.1016/J.BMCL.2014.09.058