Calcium in PDB 7oc7: Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide

The structure of Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide, PDB code: 7oc7 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)	34.53 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.407, 92.521, 40.762, 90, 114.08, 90
R / Rfree (%)	18.8 / 23.1

The structure of Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide (pdb code 7oc7). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide, PDB code: 7oc7:

Calcium binding site 1 out of 1 in the Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Lasb, Alpha-Alkyl-N-Aryl Mercaptoacetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:11.2 occ:1.00 O A:LEU185 2.3 7.4 1.0 OE2 A:GLU175 2.3 9.0 1.0 O A:HOH550 2.4 16.9 1.0 OE2 A:GLU172 2.4 8.8 1.0 OD1 A:ASP183 2.6 13.2 1.0 OE1 A:GLU175 2.6 12.7 1.0 OD2 A:ASP136 2.8 17.0 1.0 CD A:GLU175 2.8 11.9 1.0 CD A:GLU172 3.3 14.6 1.0 C A:LEU185 3.5 14.0 1.0 OE1 A:GLU172 3.5 10.6 1.0 CG A:ASP183 3.6 12.3 1.0 CG A:ASP136 3.8 11.2 1.0 OD2 A:ASP183 3.9 14.5 1.0 N A:LEU185 4.0 9.6 1.0 O A:HOH576 4.1 20.7 1.0 CB A:ASP136 4.1 7.7 1.0 CA A:LEU185 4.3 9.1 1.0 O A:HOH661 4.3 15.2 1.0 CG A:GLU175 4.3 22.7 1.0 N A:ILE186 4.4 9.8 1.0 CA A:ILE186 4.5 11.6 1.0 N A:PHE184 4.7 10.3 1.0 N A:ASP183 4.7 6.5 1.0 N A:GLY187 4.7 9.4 1.0 CG A:GLU172 4.7 10.9 1.0 O A:HOH602 4.7 28.3 1.0 O A:HOH637 4.7 14.3 1.0 CB A:LEU185 4.8 14.9 1.0 OD1 A:ASP136 4.9 17.3 1.0 CB A:ASP183 4.9 15.6 1.0 C A:PHE184 5.0 8.4 1.0

C.Kaya, I.Walter, S.Yahiaoui, A.Sikandar, A.Alhayek, J.Konstantinovic, A.M.Kany, J.Haupenthal, J.Kohnke, R.W.Hartmann, A.K.H.Hirsch. Substrate-Inspired Fragment Merging and Growing Affords Efficacious Lasb Inhibitors. Angew.Chem.Int.Ed.Engl. V. 61 12295 2022.
ISSN: ESSN 1521-3773
PubMed: 34762767
DOI: 10.1002/ANIE.202112295