Calcium in PDB 2g8j: Calpain 1 Proteolytic Core in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor.

All present enzymatic activity of Calpain 1 Proteolytic Core in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor.:
3.4.22.52;

The structure of Calpain 1 Proteolytic Core in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor., PDB code: 2g8j was solved by D.Cuerrier, T.Moldoveanu, P.L.Davies, R.L.Campbell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.46 / 1.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.572, 70.400, 110.895, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 22.9

The binding sites of Calcium atom in the Calpain 1 Proteolytic Core in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor. (pdb code 2g8j). 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 in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor., PDB code: 2g8j:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Calpain 1 Proteolytic Core in Complex with Snj-1945, A Alpha- Ketoamide-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 in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca365 b:9.7 occ:1.00 O A:HOH422 2.4 11.1 1.0 O A:VAL99 2.4 10.9 1.0 OD2 A:ASP106 2.4 8.8 1.0 O A:GLY101 2.5 9.2 1.0 O A:HOH606 2.5 12.7 1.0 OE2 A:GLU185 2.5 9.7 1.0 OD1 A:ASP106 2.5 9.0 1.0 OE1 A:GLU185 2.6 10.9 1.0 CG A:ASP106 2.8 10.1 1.0 CD A:GLU185 2.9 8.7 1.0 C A:VAL99 3.6 11.7 1.0 C A:GLY101 3.7 9.3 1.0 N A:VAL99 4.1 11.1 1.0 O A:ASP100 4.2 11.4 1.0 C A:ASP100 4.2 10.9 1.0 CB A:ASP106 4.2 8.4 1.0 O A:HOH468 4.3 23.4 1.0 CA A:VAL99 4.3 11.7 1.0 N A:THR103 4.4 8.4 1.0 CG A:GLU185 4.4 8.9 1.0 OG1 A:THR103 4.4 9.6 1.0 N A:GLY101 4.4 10.7 1.0 NE1 A:TRP187 4.5 7.6 1.0 N A:ALA102 4.5 8.9 1.0 CA A:ALA102 4.6 8.9 1.0 O A:HOH566 4.6 21.0 1.0 CB A:VAL99 4.6 12.0 1.0 N A:ASP100 4.6 12.0 1.0 CA A:GLY101 4.7 9.8 1.0 OG A:SER180 4.7 11.9 1.0 CA A:ASP100 4.8 12.5 1.0 O A:HOH635 4.8 26.4 1.0 CB A:ASP100 4.9 13.1 1.0 C A:ALA102 5.0 9.9 1.0

Calcium binding site 2 out of 2 in the Calpain 1 Proteolytic Core in Complex with Snj-1945, A Alpha- Ketoamide-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 in Complex with Snj-1945, A Alpha- Ketoamide-Type Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca366 b:13.1 occ:1.00 O A:GLU333 2.3 10.7 1.0 O A:HOH432 2.4 14.8 1.0 OD1 A:ASP309 2.4 14.3 1.0 O A:MET329 2.4 21.3 1.0 OD1 A:ASP331 2.5 12.5 1.0 OE1 A:GLU302 2.5 14.0 1.0 OE2 A:GLU302 2.6 11.5 1.0 CD A:GLU302 2.9 12.7 1.0 CG A:ASP309 3.2 14.8 1.0 OD2 A:ASP309 3.3 14.9 1.0 C A:GLU333 3.4 10.7 1.0 CG A:ASP331 3.5 15.3 1.0 C A:MET329 3.6 22.4 1.0 OD2 A:ASP331 3.9 19.1 1.0 N A:GLU333 3.9 10.8 1.0 N A:ASP331 4.0 16.7 1.0 O A:VAL327 4.0 20.5 1.0 O A:HOH561 4.2 25.8 1.0 CA A:GLU333 4.2 10.2 1.0 N A:MET329 4.3 23.4 1.0 O A:HOH505 4.3 20.9 1.0 CG A:GLU302 4.3 12.1 1.0 N A:PHE334 4.5 9.9 1.0 CA A:MET329 4.5 24.5 1.0 N A:GLU330 4.6 21.3 1.0 N A:GLY332 4.6 12.4 1.0 CB A:ASP309 4.6 14.6 1.0 CA A:GLU330 4.6 20.1 1.0 O A:HOH459 4.7 14.4 1.0 CB A:ASP331 4.7 14.5 1.0 CA A:PHE334 4.7 10.1 1.0 CB A:GLU333 4.7 9.2 1.0 CA A:ASP331 4.8 15.1 1.0 CB A:PHE334 4.8 11.2 1.0 C A:GLU330 4.8 18.8 1.0 C A:GLY332 4.9 10.8 1.0 CB A:MET329 4.9 24.4 1.0 O A:HOH444 4.9 16.6 1.0 C A:ASP331 4.9 13.6 1.0

D.Cuerrier, T.Moldoveanu, J.Inoue, P.L.Davies, R.L.Campbell. Calpain Inhibition By Alpha-Ketoamide and Cyclic Hemiacetal Inhibitors Revealed By X-Ray Crystallography Biochemistry V. 45 7446 2006.
ISSN: ISSN 0006-2960
PubMed: 16768440
DOI: 10.1021/BI060425J