Calcium in PDB 4zg6: Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds

All present enzymatic activity of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds:
3.1.4.39;

The structure of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds, PDB code: 4zg6 was solved by A.J.Stein, G.Bain, J.H.Hutchinson, J.F.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.69 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	63.616, 70.488, 107.374, 104.65, 99.27, 99.86
R / Rfree (%)	22 / 26.5

The structure of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Zinc	(Zn)	4 atoms
Chlorine	(Cl)	2 atoms
Sodium	(Na)	4 atoms

The binding sites of Calcium atom in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds (pdb code 4zg6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds, PDB code: 4zg6:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca906 b:29.0 occ:1.00 OD1 A:ASP748 2.2 29.5 1.0 O A:HOH1250 2.3 29.3 1.0 OD1 A:ASP744 2.3 25.8 1.0 OD1 A:ASP742 2.3 31.9 1.0 OD1 A:ASP740 2.3 28.6 1.0 O A:LEU746 2.4 26.9 1.0 CG A:ASP744 3.3 27.7 1.0 CG A:ASP742 3.4 33.3 1.0 CG A:ASP748 3.5 27.2 1.0 C A:LEU746 3.5 26.8 1.0 CG A:ASP740 3.5 26.8 1.0 OD2 A:ASP742 3.7 35.0 1.0 OD2 A:ASP744 3.7 29.3 1.0 CA A:ASP740 4.0 28.1 1.0 N A:LEU746 4.0 27.8 1.0 N A:ASP748 4.0 30.9 1.0 CA A:ASP748 4.1 33.4 1.0 C A:HIS747 4.1 29.6 1.0 O A:HIS747 4.2 28.9 1.0 CA A:LEU746 4.2 28.4 1.0 CB A:ASP740 4.2 26.4 1.0 O A:PHE739 4.3 29.8 1.0 N A:ASP744 4.3 23.2 1.0 CB A:ASP748 4.4 33.4 1.0 OD2 A:ASP748 4.4 29.8 1.0 CB A:LEU746 4.4 28.3 1.0 OD2 A:ASP740 4.4 25.3 1.0 CB A:ASP744 4.5 25.8 1.0 C A:ASP740 4.5 27.9 1.0 N A:HIS747 4.5 27.5 1.0 N A:ASP742 4.6 28.5 1.0 N A:TYR741 4.7 28.5 1.0 CB A:ASP742 4.7 31.3 1.0 CA A:ASP744 4.8 24.1 1.0 CA A:HIS747 4.8 28.1 1.0 N A:TYR743 4.8 25.4 1.0 N A:GLY745 4.8 24.4 1.0 CD A:LYS752 4.9 50.2 1.0 C A:ASP742 5.0 27.8 1.0

Calcium binding site 2 out of 2 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca907 b:25.1 occ:1.00 OD1 B:ASP740 2.2 23.6 1.0 OD1 B:ASP744 2.3 25.0 1.0 OD1 B:ASP748 2.3 27.5 1.0 OD1 B:ASP742 2.3 25.6 1.0 O B:HOH1256 2.3 39.2 1.0 O B:LEU746 2.4 26.2 1.0 CG B:ASP744 3.3 23.5 1.0 CG B:ASP740 3.4 25.3 1.0 C B:LEU746 3.4 26.2 1.0 CG B:ASP742 3.4 30.1 1.0 CG B:ASP748 3.5 26.4 1.0 OD2 B:ASP744 3.7 24.8 1.0 OD2 B:ASP742 3.9 31.7 1.0 N B:LEU746 3.9 26.1 1.0 CA B:ASP740 3.9 25.2 1.0 N B:ASP748 4.0 29.7 1.0 CA B:LEU746 4.1 24.9 1.0 CB B:ASP740 4.1 25.0 1.0 CA B:ASP748 4.1 29.7 1.0 C B:HIS747 4.1 27.9 1.0 N B:ASP744 4.2 22.2 1.0 OD2 B:ASP740 4.3 21.2 1.0 O B:HIS747 4.3 28.5 1.0 CB B:LEU746 4.3 27.7 1.0 OD2 B:ASP748 4.4 29.6 1.0 O B:PHE739 4.4 26.7 1.0 CB B:ASP748 4.4 29.3 1.0 C B:ASP740 4.4 26.1 1.0 CB B:ASP744 4.5 24.6 1.0 N B:HIS747 4.5 24.1 1.0 N B:ASP742 4.6 25.1 1.0 N B:TYR741 4.7 26.0 1.0 CB B:ASP742 4.7 27.9 1.0 N B:TYR743 4.8 25.8 1.0 CA B:ASP744 4.8 22.8 1.0 CA B:HIS747 4.8 29.4 1.0 N B:GLY745 4.8 24.2 1.0 C B:ASP742 4.9 23.8 1.0 CD B:LYS752 4.9 45.1 1.0 CA B:ASP742 5.0 25.7 1.0 NZ B:LYS752 5.0 47.9 1.0 C B:ASP744 5.0 22.0 1.0

A.J.Stein, G.Bain, P.Prodanovich, A.M.Santini, J.Darlington, N.M.Stelzer, R.S.Sidhu, J.Schaub, L.Goulet, D.Lonergan, I.Calderon, J.F.Evans, J.H.Hutchinson. Structural Basis For Inhibition of Human Autotaxin By Four Potent Compounds with Distinct Modes of Binding. Mol.Pharmacol. V. 88 982 2015.
ISSN: ESSN 1521-0111
PubMed: 26371182
DOI: 10.1124/MOL.115.100404