Chlorine in PDB 2r9c: Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide

All present enzymatic activity of Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide:
3.4.22.52;

The structure of Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide, PDB code: 2r9c 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)	27.60 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.430, 70.250, 110.410, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 19.6

The structure of Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide (pdb code 2r9c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide, PDB code: 2r9c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3 b:16.1 occ:1.00 O A:HOH408 3.0 11.2 1.0 NE2 A:GLN40 3.2 3.6 1.0 O A:HOH445 3.4 17.2 1.0 O A:HOH532 3.6 22.4 1.0 CG A:GLN40 3.9 3.5 1.0 CD A:GLN40 4.0 3.9 1.0 CD2 A:LEU45 4.1 9.9 1.0 CD1 A:LEU45 4.2 10.8 1.0 CE1 A:PHE56 4.3 4.7 1.0 CZ A:PHE56 4.5 7.2 1.0 CB A:GLN40 4.7 4.7 1.0 CG A:LEU45 4.8 6.6 1.0 OD2 A:ASP59 5.0 14.8 1.0 O A:HOH386 5.0 11.8 1.0 O A:HOH522 5.0 22.8 1.0

Chlorine binding site 2 out of 3 in the Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4 b:14.6 occ:1.00 O A:HOH468 2.9 17.8 1.0 OG A:SER65 3.1 9.6 1.0 CB A:SER65 3.5 6.9 1.0 O A:PRO75 4.2 21.3 1.0 CA A:PRO75 4.2 18.6 1.0 CB A:PRO75 4.3 17.6 1.0 N A:SER65 4.7 6.0 1.0 CA A:SER65 4.7 7.3 1.0 C A:PRO75 4.7 20.0 1.0 CG2 A:THR80 4.8 14.4 1.0

Chlorine binding site 3 out of 3 in the Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Calpain 1 Proteolytic Core Inactivated By Zlak-3001, An Alpha- Ketoamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5 b:15.6 occ:1.00 O A:HOH429 3.1 12.5 1.0 N A:PHE141 3.2 9.8 1.0 NE2 A:GLN142 3.2 21.0 1.0 N A:PHE97 3.3 6.4 1.0 CA A:SER140 3.5 11.9 1.0 OE1 A:GLN142 3.6 25.3 1.0 CB A:SER140 3.6 13.2 1.0 NE2 A:GLN96 3.6 19.1 1.0 CA A:GLN96 3.7 7.5 1.0 CD A:GLN142 3.8 23.1 1.0 C A:SER140 3.9 11.0 1.0 CD1 A:PHE141 3.9 4.4 1.0 C A:GLN96 4.0 6.3 1.0 CD A:GLN96 4.1 19.6 1.0 CB A:PHE97 4.1 6.2 1.0 O A:PRO95 4.2 6.3 1.0 CA A:PHE141 4.3 10.4 1.0 CB A:PHE141 4.3 9.7 1.0 CA A:PHE97 4.3 5.9 1.0 CB A:GLN96 4.4 8.0 1.0 OE1 A:GLN96 4.4 24.4 1.0 OG A:SER140 4.5 14.9 1.0 O A:GLN139 4.6 12.9 1.0 CG A:PHE141 4.6 8.3 1.0 N A:GLN142 4.7 13.3 1.0 O A:HOH606 4.7 28.6 1.0 N A:GLN96 4.8 6.5 1.0 CG A:GLN96 4.8 10.8 1.0 N A:SER140 4.8 11.7 1.0 CE1 A:PHE141 4.9 5.3 1.0 C A:PHE141 4.9 12.1 1.0 O A:HOH560 4.9 28.4 1.0 C A:PRO95 4.9 6.6 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