Calcium in PDB 2nqg: Calpain 1 Proteolytic Core Inactivated By WR18(S,S), An Epoxysuccinyl- Type Inhibitor.

All present enzymatic activity of Calpain 1 Proteolytic Core Inactivated By WR18(S,S), An Epoxysuccinyl- Type Inhibitor.:
3.4.22.52;

The structure of Calpain 1 Proteolytic Core Inactivated By WR18(S,S), An Epoxysuccinyl- Type Inhibitor., PDB code: 2nqg 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)	23.10 / 2.04
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.554, 70.588, 110.186, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 25.1

The binding sites of Calcium atom in the Calpain 1 Proteolytic Core Inactivated By WR18(S,S), An Epoxysuccinyl- Type Inhibitor. (pdb code 2nqg). 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 WR18(S,S), An Epoxysuccinyl- Type Inhibitor., PDB code: 2nqg:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Calpain 1 Proteolytic Core Inactivated By WR18(S,S), 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 WR18(S,S), An Epoxysuccinyl- Type Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:12.0 occ:1.00 O A:GLY101 2.4 10.7 1.0 O A:HOH518 2.4 5.8 1.0 O A:VAL99 2.5 14.4 1.0 OD1 A:ASP106 2.6 10.9 1.0 OE2 A:GLU185 2.6 11.9 1.0 O A:HOH612 2.6 22.7 1.0 OD2 A:ASP106 2.7 13.0 1.0 OE1 A:GLU185 2.7 19.3 1.0 CG A:ASP106 2.9 10.4 1.0 CD A:GLU185 3.0 12.0 1.0 C A:VAL99 3.6 13.8 1.0 C A:GLY101 3.7 11.1 1.0 O A:ASP100 4.1 12.9 1.0 C A:ASP100 4.2 13.2 1.0 N A:VAL99 4.2 13.3 1.0 OG1 A:THR103 4.2 13.9 1.0 CB A:ASP106 4.3 8.9 1.0 CA A:VAL99 4.4 13.9 1.0 N A:THR103 4.4 13.6 1.0 N A:GLY101 4.4 10.9 1.0 CG A:GLU185 4.5 11.6 1.0 N A:ALA102 4.5 11.6 1.0 CA A:ALA102 4.6 11.2 1.0 CB A:VAL99 4.6 13.6 1.0 NE1 A:TRP187 4.6 8.3 1.0 CA A:GLY101 4.6 11.6 1.0 N A:ASP100 4.6 14.6 1.0 CA A:ASP100 4.8 14.6 1.0 OG A:SER180 4.8 11.9 1.0 CB A:ASP100 4.8 15.9 1.0 C A:ALA102 5.0 11.8 1.0

Calcium binding site 2 out of 2 in the Calpain 1 Proteolytic Core Inactivated By WR18(S,S), 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 WR18(S,S), An Epoxysuccinyl- Type Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:15.5 occ:1.00 O A:HOH627 2.0 18.0 1.0 O A:GLU333 2.3 12.2 1.0 OD1 A:ASP331 2.5 18.1 1.0 O A:MET329 2.5 27.8 1.0 OE2 A:GLU302 2.5 11.3 1.0 OE1 A:GLU302 2.5 9.7 1.0 OD1 A:ASP309 2.6 21.9 1.0 CD A:GLU302 2.8 9.2 1.0 CG A:ASP309 3.2 23.6 1.0 OD2 A:ASP309 3.3 20.8 1.0 CG A:ASP331 3.4 21.0 1.0 C A:GLU333 3.5 13.1 1.0 C A:MET329 3.7 28.5 1.0 OD2 A:ASP331 3.8 20.9 1.0 N A:ASP331 3.9 21.6 1.0 N A:GLU333 4.0 14.4 1.0 O A:HOH607 4.1 22.2 1.0 O A:VAL327 4.1 27.0 1.0 CA A:GLU333 4.3 13.6 1.0 CG A:GLU302 4.3 12.2 1.0 O A:HOH549 4.4 13.1 1.0 N A:MET329 4.5 30.3 1.0 N A:PHE334 4.5 12.2 1.0 N A:GLU330 4.5 27.7 1.0 CA A:GLU330 4.6 26.5 1.0 O A:HOH551 4.6 18.3 1.0 N A:GLY332 4.6 17.0 1.0 CA A:MET329 4.6 30.7 1.0 CB A:ASP331 4.6 19.9 1.0 CB A:ASP309 4.7 22.6 1.0 CA A:PHE334 4.7 12.7 1.0 CA A:ASP331 4.7 19.7 1.0 CB A:GLU333 4.8 12.8 1.0 C A:GLU330 4.8 24.6 1.0 CB A:PHE334 4.8 11.6 1.0 O A:HOH604 4.9 17.1 1.0 C A:GLY332 4.9 15.2 1.0 C A:ASP331 5.0 18.5 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