Calcium in PDB 2g8e: Calpain 1 Proteolytic Core in Complex with Snj-1715, A Cyclic Hemiacetal-Type Inhibitor

All present enzymatic activity of Calpain 1 Proteolytic Core in Complex with Snj-1715, A Cyclic Hemiacetal-Type Inhibitor:
3.4.22.52;

The structure of Calpain 1 Proteolytic Core in Complex with Snj-1715, A Cyclic Hemiacetal-Type Inhibitor, PDB code: 2g8e 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)	19.57 / 2.25
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.542, 85.542, 117.946, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 24.4

The binding sites of Calcium atom in the Calpain 1 Proteolytic Core in Complex with Snj-1715, A Cyclic Hemiacetal-Type Inhibitor (pdb code 2g8e). 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-1715, A Cyclic Hemiacetal-Type Inhibitor, PDB code: 2g8e:
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-1715, A Cyclic Hemiacetal-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-1715, A Cyclic Hemiacetal-Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca365 b:21.2 occ:1.00 O A:HOH491 2.2 5.2 0.5 OE2 A:GLU185 2.4 15.0 1.0 O A:VAL99 2.4 22.4 1.0 O A:GLY101 2.4 17.0 1.0 O A:HOH464 2.5 18.4 1.0 OD2 A:ASP106 2.6 23.9 1.0 OD1 A:ASP106 2.7 22.2 1.0 OE1 A:GLN182 2.8 25.9 0.5 OE1 A:GLU185 2.8 18.7 1.0 CD A:GLU185 2.9 18.6 1.0 CG A:ASP106 2.9 21.4 1.0 C A:VAL99 3.6 22.4 1.0 C A:GLY101 3.7 17.5 1.0 CD A:GLN182 4.0 25.5 0.5 N A:VAL99 4.1 22.6 1.0 O A:ASP100 4.2 22.7 1.0 O A:HOH454 4.3 30.5 1.0 C A:ASP100 4.3 21.9 1.0 CA A:VAL99 4.3 22.5 1.0 OG1 A:THR103 4.3 17.2 1.0 CB A:ASP106 4.4 19.3 1.0 CG A:GLU185 4.4 20.2 1.0 N A:THR103 4.5 17.9 1.0 N A:GLY101 4.5 19.7 1.0 NE1 A:TRP187 4.6 12.5 1.0 O A:HOH587 4.6 28.5 1.0 CB A:VAL99 4.6 22.4 1.0 N A:ALA102 4.6 17.9 1.0 N A:ASP100 4.6 23.6 1.0 CA A:GLY101 4.6 18.0 1.0 CA A:ALA102 4.7 17.0 1.0 CB A:ASP100 4.8 24.0 1.0 OG A:SER180 4.8 18.3 1.0 CA A:ASP100 4.8 22.7 1.0 NE2 A:GLN182 4.8 19.1 0.5

Calcium binding site 2 out of 2 in the Calpain 1 Proteolytic Core in Complex with Snj-1715, A Cyclic Hemiacetal-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-1715, A Cyclic Hemiacetal-Type Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca366 b:22.3 occ:1.00 OD1 A:ASP309 2.3 24.6 1.0 OE2 A:GLU302 2.3 20.7 1.0 O A:HOH480 2.4 18.4 1.0 O A:MET329 2.4 32.5 1.0 O A:GLU333 2.4 19.3 1.0 OD1 A:ASP331 2.4 25.2 1.0 OE1 A:GLU302 2.5 18.0 1.0 CD A:GLU302 2.7 17.8 1.0 CG A:ASP309 3.2 23.9 1.0 OD2 A:ASP309 3.4 25.6 1.0 CG A:ASP331 3.4 27.1 1.0 C A:GLU333 3.5 18.7 1.0 C A:MET329 3.6 32.2 1.0 OD2 A:ASP331 3.9 25.5 1.0 N A:GLU333 3.9 19.7 1.0 N A:ASP331 4.0 29.5 1.0 CG A:GLU302 4.2 17.2 1.0 CA A:GLU333 4.2 18.4 1.0 O A:HOH483 4.3 24.5 1.0 O A:VAL327 4.3 29.3 1.0 N A:MET329 4.4 32.9 1.0 O A:HOH511 4.4 19.7 1.0 CA A:MET329 4.5 34.3 1.0 N A:GLY332 4.5 24.7 1.0 N A:GLU330 4.5 31.6 1.0 CA A:GLU330 4.5 31.1 1.0 N A:PHE334 4.5 18.8 1.0 CB A:ASP309 4.6 23.9 1.0 CA A:PHE334 4.6 19.2 1.0 CB A:ASP331 4.6 26.6 1.0 CB A:GLU333 4.7 17.1 1.0 CA A:ASP331 4.7 27.1 1.0 CB A:PHE334 4.8 18.7 1.0 O A:HOH429 4.8 25.7 1.0 C A:GLU330 4.8 30.6 1.0 C A:GLY332 4.9 20.8 1.0 C A:ASP331 4.9 26.8 1.0 CB A:MET329 5.0 33.6 1.0 CB A:GLU302 5.0 16.5 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