Calcium in PDB 8cc4: Lasb Bound to Phosphonic Acid Based Inhibitor

All present enzymatic activity of Lasb Bound to Phosphonic Acid Based Inhibitor:
3.4.24.26;

The structure of Lasb Bound to Phosphonic Acid Based Inhibitor, PDB code: 8cc4 was solved by R.Mueller, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.40 / 2.70
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.404, 77.114, 152.205, 90, 90, 90
R / Rfree (%)	20.3 / 26.1

The structure of Lasb Bound to Phosphonic Acid Based Inhibitor also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Fluorine	(F)	6 atoms

The binding sites of Calcium atom in the Lasb Bound to Phosphonic Acid Based Inhibitor (pdb code 8cc4). 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 Bound to Phosphonic Acid Based Inhibitor, PDB code: 8cc4:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:61.4 occ:1.00 OE1 A:GLU175 2.3 39.3 1.0 OE2 A:GLU175 2.6 45.7 1.0 OE2 A:GLU172 2.7 36.4 1.0 O A:LEU185 2.8 39.8 1.0 CD A:GLU175 2.8 41.8 1.0 OD1 A:ASP136 3.1 57.0 1.0 CG A:ASP136 3.3 51.0 1.0 OD1 A:ASP183 3.6 43.3 1.0 CD A:GLU172 3.7 34.2 1.0 CB A:ASP136 3.7 45.3 1.0 OD2 A:ASP136 3.8 51.5 1.0 C A:LEU185 3.9 35.0 1.0 OE1 A:GLU172 4.1 31.7 1.0 CG A:GLU175 4.2 39.0 1.0 CG A:ASP183 4.4 40.8 1.0 N A:LEU185 4.4 32.8 1.0 OD2 A:ASP183 4.5 43.7 1.0 O A:HOH501 4.5 31.3 1.0 N A:GLY187 4.7 31.7 1.0 CA A:ILE186 4.7 31.6 1.0 N A:ILE186 4.7 32.5 1.0 CA A:LEU185 4.7 34.3 1.0 CB A:GLU175 4.9 31.6 1.0 O A:GLY171 4.9 33.3 1.0 CA A:ASP136 4.9 43.3 1.0 CG A:GLU172 4.9 32.4 1.0 C A:GLY171 5.0 29.6 1.0 CA A:GLU172 5.0 29.1 1.0 N A:GLU172 5.0 30.6 1.0

Calcium binding site 2 out of 2 in the Lasb Bound to Phosphonic Acid Based Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Lasb Bound to Phosphonic Acid Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:68.1 occ:1.00 O B:LEU185 2.3 40.1 1.0 OE2 B:GLU175 2.3 56.5 1.0 OE2 B:GLU172 2.8 43.7 1.0 OD1 B:ASP183 2.9 45.1 1.0 CD B:GLU175 3.2 58.0 1.0 C B:LEU185 3.3 39.2 1.0 OE1 B:GLU175 3.4 59.7 1.0 OD2 B:ASP136 3.6 52.3 1.0 CD B:GLU172 3.8 40.0 1.0 N B:LEU185 3.9 39.5 1.0 CG B:ASP183 3.9 43.0 1.0 OE1 B:GLU172 4.1 39.7 1.0 CB B:ASP136 4.2 42.0 1.0 CA B:LEU185 4.2 38.3 1.0 OD2 B:ASP183 4.2 44.8 1.0 N B:ILE186 4.2 34.8 1.0 CA B:ILE186 4.3 34.3 1.0 CG B:ASP136 4.3 48.8 1.0 N B:GLY187 4.4 37.8 1.0 CD1 B:ILE186 4.6 39.4 1.0 CG B:GLU175 4.6 44.4 1.0 N B:PHE184 4.7 40.5 1.0 CB B:LEU185 4.7 39.9 1.0 C B:ILE186 4.8 34.7 1.0 C B:PHE184 4.9 38.7 1.0

J.Konstantinovic, A.M.Kany, A.Alhayek, A.S.Abdelsamie, A.Sikandar, K.Voos, Y.Yao, A.Andreas, R.Shafiei, B.Loretz, E.Schonauer, R.Bals, H.Brandstetter, R.W.Hartmann, C.Ducho, C.M.Lehr, C.Beisswenger, R.Muller, K.Rox, J.Haupenthal, A.K.Hirsch. Inhibitors of the Elastase Lasb For the Treatment of Pseudomonas Aeruginosa Lung Infections Acs Cent.Sci. 2023.
ISSN: ESSN 2374-7951
DOI: 10.1021/ACSCENTSCI.3C01102