Calcium in PDB 2r9f: Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide

All present enzymatic activity of Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide:
3.4.22.52;

The structure of Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide, PDB code: 2r9f was solved by J.Qian, R.L.Campbell, P.L.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.29 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.569, 70.568, 110.406, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.2

The structure of Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Calcium atom in the Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide (pdb code 2r9f). 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 Zlak-3002, An Alpha- Ketoamide, PDB code: 2r9f:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide


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 Zlak-3002, An Alpha- Ketoamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca365 b:10.1 occ:1.00 OD2 A:ASP106 2.4 8.4 1.0 O A:VAL99 2.5 11.0 1.0 O A:GLY101 2.5 9.9 1.0 O A:HOH431 2.5 14.0 1.0 O A:HOH400 2.5 12.1 1.0 OE2 A:GLU185 2.5 8.5 1.0 OE1 A:GLU185 2.6 10.0 1.0 OD1 A:ASP106 2.6 9.6 1.0 CG A:ASP106 2.8 9.6 1.0 CD A:GLU185 2.9 9.8 1.0 C A:VAL99 3.6 11.3 1.0 C A:GLY101 3.7 10.1 1.0 O A:ASP100 4.1 11.7 1.0 C A:ASP100 4.2 11.2 1.0 N A:VAL99 4.2 10.6 1.0 CB A:ASP106 4.3 8.8 1.0 O A:HOH432 4.4 19.3 1.0 N A:THR103 4.4 9.6 1.0 CG A:GLU185 4.4 8.8 1.0 CA A:VAL99 4.4 11.1 1.0 N A:GLY101 4.4 9.9 1.0 OG1 A:THR103 4.4 10.6 1.0 NE1 A:TRP187 4.6 7.4 1.0 N A:ALA102 4.6 9.4 1.0 CA A:ALA102 4.6 9.6 1.0 O A:HOH521 4.6 19.0 1.0 CB A:VAL99 4.6 11.5 1.0 CA A:GLY101 4.6 10.5 1.0 N A:ASP100 4.6 11.8 1.0 OG A:SER180 4.7 9.2 1.0 CA A:ASP100 4.8 11.8 1.0 CB A:ASP100 4.8 12.4 1.0 O A:HOH534 4.8 20.0 1.0

Calcium binding site 2 out of 2 in the Calpain 1 Proteolytic Core Inactivated By Zlak-3002, An Alpha- Ketoamide


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 Zlak-3002, An Alpha- Ketoamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca366 b:15.4 occ:1.00 O A:HOH390 2.2 15.0 1.0 O A:GLU333 2.3 11.3 1.0 O A:MET329 2.4 21.2 1.0 OD1 A:ASP309 2.4 17.6 1.0 OD1 A:ASP331 2.5 14.3 1.0 OE2 A:GLU302 2.6 13.5 1.0 OE1 A:GLU302 2.6 13.4 1.0 CD A:GLU302 2.9 13.4 1.0 CG A:ASP309 3.2 18.3 1.0 OD2 A:ASP309 3.3 15.3 1.0 CG A:ASP331 3.5 16.9 1.0 C A:GLU333 3.5 11.2 1.0 C A:MET329 3.6 22.2 1.0 OD2 A:ASP331 4.0 18.9 1.0 N A:GLU333 4.0 11.6 1.0 N A:ASP331 4.0 17.7 1.0 O A:VAL327 4.0 20.8 1.0 O A:HOH542 4.2 27.6 1.0 CA A:GLU333 4.3 11.0 1.0 N A:MET329 4.3 22.4 1.0 O A:HOH440 4.4 16.3 1.0 CG A:GLU302 4.4 12.9 1.0 CA A:MET329 4.5 22.9 0.5 CA A:MET329 4.5 22.7 0.5 N A:GLU330 4.5 21.8 1.0 N A:PHE334 4.6 10.1 1.0 CB A:ASP309 4.6 17.1 1.0 CA A:GLU330 4.6 21.0 1.0 N A:GLY332 4.6 14.2 1.0 O A:HOH409 4.7 17.7 1.0 CB A:ASP331 4.7 16.3 1.0 CA A:PHE334 4.7 10.3 1.0 CA A:ASP331 4.8 16.2 1.0 CB A:GLU333 4.8 10.9 1.0 CB A:MET329 4.8 22.9 0.5 CB A:PHE334 4.8 11.1 1.0 C A:GLU330 4.8 19.9 1.0 O A:HOH419 4.9 16.3 1.0 C A:GLY332 4.9 12.1 1.0 CB A:MET329 5.0 22.7 0.5 C A:ASP331 5.0 15.4 1.0

J.Qian, D.Cuerrier, P.L.Davies, Z.Li, J.C.Powers, R.L.Campbell. Cocrystal Structures of Primed Side-Extending Alpha-Ketoamide Inhibitors Reveal Novel Calpain-Inhibitor Aromatic Interactions. J.Med.Chem. V. 51 5264 2008.
ISSN: ISSN 0022-2623
PubMed: 18702462
DOI: 10.1021/JM800045T