Calcium in PDB 8c4w: Crystal Structure of Rat Autotaxin and Compound Mey-002

All present enzymatic activity of Crystal Structure of Rat Autotaxin and Compound Mey-002:
3.1.4.39;

The structure of Crystal Structure of Rat Autotaxin and Compound Mey-002, PDB code: 8c4w was solved by M.C.Eymery, A.A.Mccarthy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.65 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.228, 62.863, 70.151, 98.99, 106.57, 99.51
R / Rfree (%)	19.6 / 23.6

The structure of Crystal Structure of Rat Autotaxin and Compound Mey-002 also contains other interesting chemical elements:

Iodine	(I)	9 atoms
Zinc	(Zn)	2 atoms

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin and Compound Mey-002 (pdb code 8c4w). 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 Crystal Structure of Rat Autotaxin and Compound Mey-002, PDB code: 8c4w:

Calcium binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin and Compound Mey-002


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 Rat Autotaxin and Compound Mey-002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca923 b:22.1 occ:1.00 OD1 A:ASN741 2.3 27.2 1.0 O A:LEU745 2.3 22.7 1.0 OD1 A:ASP747 2.3 26.7 1.0 OD1 A:ASP739 2.3 25.1 1.0 OD1 A:ASP743 2.4 22.3 1.0 O A:HOH1196 2.5 28.5 1.0 CG A:ASP743 3.3 25.9 1.0 CG A:ASN741 3.4 25.9 1.0 CG A:ASP739 3.4 24.1 1.0 C A:LEU745 3.4 23.8 1.0 CG A:ASP747 3.5 30.1 1.0 OD2 A:ASP743 3.7 26.2 1.0 CA A:ASP739 3.8 25.8 1.0 ND2 A:ASN741 3.9 30.2 1.0 N A:ASP747 3.9 26.1 1.0 N A:LEU745 4.0 19.7 1.0 C A:ARG746 4.0 27.5 1.0 CA A:ASP747 4.1 28.4 1.0 CB A:ASP739 4.1 23.3 1.0 CA A:LEU745 4.2 24.7 1.0 N A:ASP743 4.3 21.2 1.0 O A:ARG746 4.3 29.6 1.0 O A:PHE738 4.3 24.4 1.0 OD2 A:ASP739 4.3 22.8 1.0 OD2 A:ASP747 4.4 27.4 1.0 C A:ASP739 4.4 25.8 1.0 CB A:ASP747 4.4 29.3 1.0 N A:ASN741 4.5 23.1 1.0 CB A:LEU745 4.5 24.3 1.0 N A:ARG746 4.5 21.8 1.0 CB A:ASP743 4.6 24.5 1.0 OE1 A:GLU751 4.6 32.4 1.0 CB A:ASN741 4.6 23.4 1.0 CA A:ARG746 4.7 26.0 1.0 N A:TYR740 4.7 22.9 1.0 N A:TYR742 4.7 23.8 1.0 C A:ASN741 4.8 24.2 1.0 CA A:ASP743 4.8 24.5 1.0 CA A:ASN741 4.8 25.0 1.0 N A:GLY744 4.9 25.0 1.0 N A:ASP739 4.9 22.9 1.0

M.C.Eymery, K.A.Nguyen, S.Basu, J.Hausmann, V.K.T.Nguyen, H.P.Seidel, L.Gutierrez, A.Boumendjel, A.A.Mccarthy. Discovery of Potent Chromone-Based Autotaxin Inhibitors Inspired By Cannabinoids Eur.J.Med.Chem. 2023.
ISSN: ISSN 0223-5234
DOI: 10.1016/J.EJMECH.2023.115944