Calcium in PDB 1tl9: High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin

All present enzymatic activity of High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin:
3.4.22.52;

The structure of High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin, PDB code: 1tl9 was solved by T.Moldoveanu, R.L.Campbell, D.Cuerrier, P.L.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.670, 68.160, 91.140, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.4

The binding sites of Calcium atom in the High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin (pdb code 1tl9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin, PDB code: 1tl9:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1 b:11.1 occ:1.00 O A:VAL99 2.4 11.2 1.0 O A:HOH465 2.4 10.2 1.0 OE2 A:GLU185 2.4 11.5 1.0 OD2 A:ASP106 2.4 9.2 1.0 O A:HOH389 2.5 11.1 1.0 O A:GLY101 2.5 11.1 1.0 OD1 A:ASP106 2.5 8.3 1.0 OE1 A:GLU185 2.5 10.8 1.0 CG A:ASP106 2.7 9.1 1.0 CD A:GLU185 2.8 10.4 1.0 C A:VAL99 3.6 11.6 1.0 C A:GLY101 3.7 11.7 1.0 O A:ASP100 4.2 12.4 1.0 CB A:ASP106 4.2 8.7 1.0 N A:VAL99 4.2 11.6 1.0 C A:ASP100 4.2 12.4 1.0 CG A:GLU185 4.3 10.3 1.0 O A:HOH435 4.3 18.3 1.0 N A:THR103 4.3 10.6 1.0 OG1 A:THR103 4.4 10.9 1.0 CA A:VAL99 4.4 11.9 1.0 N A:GLY101 4.4 12.4 1.0 N A:ASP100 4.6 11.8 1.0 NE1 A:TRP187 4.6 9.2 1.0 CA A:ALA102 4.6 10.5 1.0 N A:ALA102 4.6 10.6 1.0 O A:HOH450 4.6 20.5 1.0 CB A:VAL99 4.7 12.6 1.0 CA A:GLY101 4.7 12.0 1.0 OG A:SER180 4.7 11.1 1.0 CA A:ASP100 4.7 12.8 1.0 CB A:ASP100 4.8 14.7 1.0 O A:HOH425 4.9 21.9 1.0

Calcium binding site 2 out of 2 in the High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of High Resolution Crystal Structure of Calpain I Protease Core in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2 b:10.8 occ:1.00 O A:GLU333 2.2 10.4 1.0 O A:HOH401 2.3 11.3 1.0 OD1 A:ASP309 2.3 11.0 1.0 O A:MET329 2.4 16.6 1.0 OD1 A:ASP331 2.4 12.4 1.0 OE2 A:GLU302 2.4 9.8 1.0 OE1 A:GLU302 2.5 11.1 1.0 CD A:GLU302 2.8 10.2 1.0 CG A:ASP309 3.2 11.0 1.0 OD2 A:ASP309 3.3 11.3 1.0 C A:GLU333 3.4 9.7 1.0 CG A:ASP331 3.4 13.4 1.0 C A:MET329 3.6 17.4 1.0 OD2 A:ASP331 3.9 12.0 1.0 N A:GLU333 4.0 10.3 1.0 O A:VAL327 4.0 15.9 1.0 N A:ASP331 4.0 13.9 1.0 CA A:GLU333 4.1 10.2 1.0 O A:HOH413 4.2 22.2 1.0 CG A:GLU302 4.3 10.4 1.0 N A:MET329 4.3 18.0 1.0 O A:HOH470 4.4 16.2 1.0 N A:PHE334 4.4 9.1 1.0 CA A:MET329 4.5 18.2 1.0 N A:GLY332 4.5 11.9 1.0 N A:GLU330 4.6 16.8 1.0 CB A:ASP309 4.6 11.3 1.0 CB A:GLU333 4.6 10.4 1.0 CB A:ASP331 4.6 12.7 1.0 CA A:GLU330 4.7 17.0 1.0 CA A:PHE334 4.7 9.6 1.0 O A:HOH390 4.7 11.3 1.0 CA A:ASP331 4.7 12.9 1.0 C A:GLY332 4.9 10.4 1.0 C A:GLU330 4.9 15.7 1.0 CB A:PHE334 4.9 9.2 1.0 C A:ASP331 4.9 12.3 1.0 O A:HOH388 5.0 11.5 1.0 CB A:MET329 5.0 19.8 1.0

T.Moldoveanu, R.L.Campbell, D.Cuerrier, P.L.Davies. Crystal Structures of Calpain-E64 and -Leupeptin Inhibitor Complexes Reveal Mobile Loops Gating the Active Site J.Mol.Biol. V. 343 1313 2004.
ISSN: ISSN 0022-2836
PubMed: 15491615
DOI: 10.1016/J.JMB.2004.09.016