Magnesium in PDB 6w35: A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry

The structure of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry, PDB code: 6w35 was solved by J.W.Cuozzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.49 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.723, 77.377, 94.433, 90.00, 112.11, 90.00
R / Rfree (%)	17.9 / 23

The structure of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Zinc	(Zn)	2 atoms
Iodine	(I)	5 atoms
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	12 atoms

The binding sites of Magnesium atom in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry (pdb code 6w35). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry, PDB code: 6w35:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg914 b:41.8 occ:1.00 O A:MET672 2.2 37.5 1.0 O A:ASP669 2.2 40.2 1.0 O A:TYR666 2.3 45.6 1.0 O A:HOH1415 2.4 42.6 1.0 O A:HOH1459 3.1 38.3 1.0 C A:MET672 3.3 36.3 1.0 C A:ASP669 3.5 43.6 1.0 C A:TYR666 3.6 37.0 1.0 N A:MET672 3.9 36.4 1.0 CA A:MET672 4.2 37.8 1.0 N A:SER673 4.2 32.3 1.0 CA A:LYS670 4.3 46.8 1.0 N A:LYS670 4.3 48.2 1.0 C A:LYS670 4.3 44.0 1.0 CA A:SER673 4.4 36.3 1.0 CA A:TYR666 4.5 33.9 1.0 CA A:ASP669 4.5 40.0 1.0 O A:LYS670 4.6 45.0 1.0 N A:LYS667 4.6 39.3 1.0 CB A:ASP669 4.7 38.7 1.0 N A:GLN671 4.7 40.0 1.0 N A:ASP669 4.8 46.1 1.0 C A:GLN671 4.8 38.7 1.0 CA A:LYS667 4.8 43.3 1.0 O A:LYS667 4.8 45.7 1.0 CB A:MET672 4.9 34.7 1.0 CB A:TYR666 4.9 32.9 1.0 C A:LYS667 4.9 44.7 1.0

Magnesium binding site 2 out of 2 in the A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg915 b:38.2 occ:1.00 O A:SER647 2.2 48.7 1.0 OG1 A:THR568 2.2 47.9 1.0 O A:HOH1376 2.2 49.9 1.0 O A:THR568 2.3 45.0 1.0 O A:HOH1408 2.4 46.5 1.0 O A:HOH1336 2.4 43.7 1.0 C A:THR568 3.1 45.3 1.0 C A:SER647 3.2 44.3 1.0 CB A:THR568 3.4 51.4 1.0 N A:THR568 3.5 46.4 1.0 CA A:THR568 3.6 50.2 1.0 O A:HOH1491 3.9 46.3 1.0 N A:CYS648 4.0 44.5 1.0 CA A:CYS648 4.0 40.7 1.0 O A:HOH1215 4.0 49.7 1.0 CB A:SER647 4.0 51.3 1.0 O A:HOH1320 4.2 39.7 1.0 N A:CYS569 4.3 42.6 1.0 CA A:SER647 4.3 46.5 1.0 N A:VAL649 4.3 33.1 1.0 C A:CYS648 4.5 36.4 1.0 CG2 A:THR568 4.6 52.1 1.0 CA A:CYS569 4.7 44.0 1.0 C A:CYS567 4.8 45.6 1.0 O A:HOH1156 4.9 38.8 1.0

J.W.Cuozzo, M.A.Clark, A.D.Keefe, A.Kohlmann, M.Mulvihill, H.Ni, L.M.Renzetti, D.I.Resnicow, F.Ruebsam, E.A.Sigel, H.A.Thomson, C.Wang, Z.Xie, Y.Zhang. Novel Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry. J.Med.Chem. V. 63 7840 2020.
ISSN: ISSN 0022-2623
PubMed: 32584034
DOI: 10.1021/ACS.JMEDCHEM.0C00688