Calcium in PDB 7nlk: Lasb, N-Aryl-2-Butylmercaptoacetamide

The structure of Lasb, N-Aryl-2-Butylmercaptoacetamide, PDB code: 7nlk was solved by J.Koehnke, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.99 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.771, 91.977, 67.088, 90, 92.8, 90
R / Rfree (%)	16.3 / 19.1

The structure of Lasb, N-Aryl-2-Butylmercaptoacetamide also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Calcium atom in the Lasb, N-Aryl-2-Butylmercaptoacetamide (pdb code 7nlk). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Lasb, N-Aryl-2-Butylmercaptoacetamide, PDB code: 7nlk:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Lasb, N-Aryl-2-Butylmercaptoacetamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Lasb, N-Aryl-2-Butylmercaptoacetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:8.5 occ:1.00 O A:LEU185 2.3 11.4 1.0 OE1 A:GLU175 2.4 12.6 1.0 OE2 A:GLU172 2.4 12.3 1.0 OD1 A:ASP183 2.4 10.2 1.0 O A:HOH526 2.5 17.4 1.0 OD2 A:ASP136 2.5 13.3 1.0 OE2 A:GLU175 2.6 13.1 1.0 CD A:GLU175 2.8 14.2 1.0 CD A:GLU172 3.3 9.1 1.0 CG A:ASP183 3.4 11.2 1.0 OE1 A:GLU172 3.5 10.4 1.0 C A:LEU185 3.5 6.5 1.0 CG A:ASP136 3.5 17.9 1.0 OD2 A:ASP183 3.8 10.5 1.0 N A:LEU185 4.0 7.2 1.0 CB A:ASP136 4.1 8.0 1.0 O A:HOH582 4.2 15.2 1.0 CA A:LEU185 4.3 7.3 1.0 CG A:GLU175 4.3 9.1 1.0 N A:ILE186 4.4 6.3 1.0 OD1 A:ASP136 4.5 14.1 1.0 CA A:ILE186 4.5 6.1 1.0 N A:ASP183 4.6 8.0 1.0 O A:HOH538 4.6 14.0 1.0 N A:PHE184 4.6 9.0 1.0 N A:GLY187 4.7 8.7 1.0 CG A:GLU172 4.7 6.4 1.0 CB A:LEU185 4.7 9.5 1.0 CB A:ASP183 4.8 8.7 1.0

Calcium binding site 2 out of 2 in the Lasb, N-Aryl-2-Butylmercaptoacetamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Lasb, N-Aryl-2-Butylmercaptoacetamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:8.2 occ:1.00 O B:LEU185 2.3 11.6 1.0 OE1 B:GLU175 2.3 13.0 1.0 OE2 B:GLU172 2.4 12.4 1.0 OD1 B:ASP183 2.4 10.7 1.0 O B:HOH517 2.4 17.8 1.0 OD2 B:ASP136 2.5 13.3 1.0 OE2 B:GLU175 2.6 16.5 1.0 CD B:GLU175 2.8 16.9 1.0 CD B:GLU172 3.3 11.8 1.0 CG B:ASP183 3.5 12.2 1.0 C B:LEU185 3.5 7.9 1.0 OE1 B:GLU172 3.5 11.8 1.0 CG B:ASP136 3.6 17.4 1.0 OD2 B:ASP183 3.8 9.9 1.0 N B:LEU185 4.0 7.2 1.0 O B:HOH584 4.1 16.3 1.0 CB B:ASP136 4.1 11.0 1.0 CA B:LEU185 4.3 8.5 1.0 CG B:GLU175 4.3 9.7 1.0 N B:ILE186 4.4 6.4 1.0 CA B:ILE186 4.5 6.5 1.0 OD1 B:ASP136 4.5 15.1 1.0 O B:HOH534 4.6 15.0 1.0 N B:GLY187 4.6 10.3 1.0 N B:ASP183 4.7 8.1 1.0 N B:PHE184 4.7 8.0 1.0 CG B:GLU172 4.7 8.6 1.0 CB B:LEU185 4.7 10.7 1.0 CB B:ASP183 4.8 9.8 1.0

J.Koehnke, A.Sikandar. Lasb, N-Aryl-2-Butylmercaptoacetamide Inhibitor Complex To Be Published.