Calcium in PDB 8crl: Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes)

All present enzymatic activity of Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes):
6.3.1.20;

The structure of Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes), PDB code: 8crl was solved by J.-N.Dienemann, S.-Y.Chen, M.Hitzenberger, M.L.Sievert, S.M.Hacker, S.T.Prigge, M.Zacharias, M.Groll, S.A.Sieber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.32, 74.27, 92.73, 90, 98.06, 90
R / Rfree (%)	23.5 / 27.3

The structure of Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes) also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes) (pdb code 8crl). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes), PDB code: 8crl:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:72.8 occ:1.00 OD2 A:ASP5 2.6 41.9 1.0 CG A:ASP5 3.8 42.9 1.0 OD1 A:ASP5 4.4 41.0 1.0 OD1 A:ASN7 4.9 46.1 1.0 CB A:ASP5 4.9 43.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of LPLA1 in Complex with the Inhibitor C3 (Listeria Monocytogenes) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:78.0 occ:1.00 OXT A:TYR331 2.6 62.0 1.0 O A:TYR331 2.6 62.8 1.0 C A:TYR331 3.0 61.4 1.0 O A:HOH509 3.4 68.1 1.0 OD2 A:ASP328 3.5 84.3 1.0 O A:ASP328 3.8 66.3 1.0 CG A:ASP328 4.2 77.6 1.0 CB A:ASP328 4.3 73.8 1.0 CA A:ASP328 4.4 68.4 1.0 CA A:TYR331 4.5 61.1 1.0 C A:ASP328 4.5 66.7 1.0 NH1 A:ARG253 4.9 66.8 1.0

J.N.Dienemann, S.Y.Chen, M.Hitzenberger, M.L.Sievert, S.M.Hacker, S.T.Prigge, M.Zacharias, M.Groll, S.A.Sieber. A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl. 04533 2023.
ISSN: ESSN 1521-3773
PubMed: 37249408
DOI: 10.1002/ANIE.202304533