Calcium in PDB 2nqi: Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor.

All present enzymatic activity of Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor.:
3.4.22.52;

The structure of Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor., PDB code: 2nqi was solved by D.Cuerrier, P.L.Davies, R.L.Campbell, T.Moldoveanu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.23 / 2.04
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.369, 70.060, 110.743, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 24.7

The binding sites of Calcium atom in the Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor. (pdb code 2nqi). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor., PDB code: 2nqi:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:12.4 occ:1.00 OE1 A:GLN182 2.3 22.7 1.0 O A:GLY101 2.4 7.4 1.0 O A:VAL99 2.4 10.8 1.0 OD2 A:ASP106 2.4 13.5 1.0 O A:HOH544 2.5 10.3 1.0 OE2 A:GLU185 2.6 10.5 1.0 OD1 A:ASP106 2.7 9.1 1.0 OE1 A:GLU185 2.7 9.5 1.0 CG A:ASP106 2.8 10.5 1.0 CD A:GLU185 3.0 7.7 1.0 CD A:GLN182 3.5 20.0 1.0 C A:VAL99 3.6 10.6 1.0 C A:GLY101 3.6 8.0 1.0 CG2 A:VAL99 4.0 11.3 0.7 N A:VAL99 4.1 9.5 1.0 O A:ASP100 4.1 10.9 1.0 C A:ASP100 4.2 11.4 1.0 CB A:ASP106 4.2 8.4 1.0 N A:THR103 4.3 8.5 1.0 N A:GLY101 4.3 9.9 1.0 CA A:VAL99 4.3 10.1 1.0 OG1 A:THR103 4.4 9.5 1.0 O A:HOH524 4.4 18.4 1.0 NE2 A:GLN182 4.4 24.7 1.0 CG A:GLU185 4.5 9.4 1.0 NE1 A:TRP187 4.5 7.3 1.0 N A:ALA102 4.5 8.7 1.0 CA A:GLY101 4.5 10.2 1.0 CA A:ALA102 4.5 7.7 1.0 CG A:GLN182 4.5 18.7 1.0 N A:ASP100 4.6 11.6 1.0 CB A:VAL99 4.6 9.4 0.3 OG A:SER180 4.7 11.3 1.0 CA A:ASP100 4.7 10.9 1.0 CB A:ASP100 4.8 12.1 0.7 CB A:VAL99 4.8 9.6 0.7 CB A:ASP100 4.9 11.6 0.3 C A:ALA102 4.9 8.4 1.0

Calcium binding site 2 out of 2 in the Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Calpain 1 Proteolytic Core Inactivated By WR13(R,R), An Epoxysuccinyl- Type Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:14.6 occ:1.00 O A:GLU333 2.3 11.4 1.0 O A:HOH536 2.3 11.8 1.0 OD1 A:ASP331 2.3 12.1 1.0 OE1 A:GLU302 2.3 13.0 1.0 O A:MET329 2.4 23.0 1.0 OD1 A:ASP309 2.4 11.8 1.0 OE2 A:GLU302 2.5 17.9 1.0 CD A:GLU302 2.8 11.8 1.0 CG A:ASP309 3.2 15.5 1.0 OD2 A:ASP309 3.3 11.7 1.0 CG A:ASP331 3.4 15.2 1.0 C A:GLU333 3.5 11.8 1.0 C A:MET329 3.6 23.8 1.0 OD2 A:ASP331 3.9 17.4 1.0 N A:ASP331 3.9 17.8 1.0 O A:VAL327 4.0 20.6 1.0 N A:GLU333 4.0 12.1 1.0 O A:HOH626 4.2 25.8 1.0 N A:MET329 4.3 23.6 1.0 CG A:GLU302 4.3 10.6 1.0 CA A:GLU333 4.3 11.5 1.0 CA A:MET329 4.4 25.4 1.0 N A:PHE334 4.5 10.4 1.0 O A:HOH582 4.5 16.8 1.0 N A:GLY332 4.6 13.2 1.0 CB A:ASP309 4.6 16.4 1.0 N A:GLU330 4.6 22.9 1.0 CB A:ASP331 4.6 15.1 1.0 CA A:PHE334 4.6 10.4 1.0 CA A:GLU330 4.7 22.4 1.0 CA A:ASP331 4.7 14.7 1.0 CB A:GLU333 4.7 11.6 1.0 CB A:MET329 4.8 24.7 1.0 CB A:PHE334 4.8 11.4 1.0 O A:HOH562 4.8 17.1 1.0 C A:GLU330 4.8 20.5 1.0 C A:ASP331 4.9 13.8 1.0 C A:GLY332 4.9 12.0 1.0

D.Cuerrier, T.Moldoveanu, R.L.Campbell, J.Kelly, B.Yoruk, S.H.L.Verhelst, D.Greenbaum, M.Bogyo, P.L.Davies. Development of Calpain-Specific Inactivators By Screening of Positional Scanning Epoxide Libraries J.Biol.Chem. V. 282 9600 2007.
ISSN: ISSN 0021-9258
PubMed: 17218315
DOI: 10.1074/JBC.M610372200