Calcium 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
Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms
Iodine	(I)	5 atoms
Chlorine	(Cl)	12 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca912 b:44.5 occ:1.00 O A:HOH1225 2.3 27.3 1.0 O A:SER801 2.4 27.5 1.0 OG A:SER804 2.4 34.2 1.0 O A:ASN798 2.4 25.7 1.0 O A:HOH1081 2.4 33.9 1.0 O A:HOH1425 2.4 38.6 1.0 C A:ASN798 3.3 27.1 1.0 C A:SER801 3.4 27.8 1.0 CB A:SER804 3.5 31.2 1.0 CA A:GLU799 3.9 28.1 1.0 N A:GLU799 3.9 26.0 1.0 N A:SER804 4.1 31.3 1.0 C A:GLU799 4.2 27.1 1.0 N A:CYS802 4.2 27.8 1.0 CB A:ASN798 4.3 28.1 1.0 CA A:CYS802 4.3 29.8 1.0 N A:SER801 4.3 27.5 1.0 CA A:SER801 4.3 26.4 1.0 O A:GLU799 4.3 31.8 1.0 CA A:SER804 4.3 30.4 1.0 CA A:ASN798 4.4 26.2 1.0 OE1 A:GLU799 4.4 53.7 1.0 C A:CYS802 4.4 32.6 1.0 O A:HOH1354 4.5 39.6 1.0 O A:CYS802 4.6 30.9 1.0 CB A:SER801 4.6 26.7 1.0 O A:HOH1069 4.8 41.2 1.0 O A:HOH1398 4.8 36.9 1.0 N A:ASN803 5.0 30.1 1.0 C A:SER804 5.0 34.7 1.0 N A:GLU800 5.0 25.5 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca913 b:26.3 occ:1.00 OD1 A:ASP740 2.3 26.2 1.0 OD1 A:ASP738 2.3 30.7 1.0 OD1 A:ASP736 2.3 26.0 1.0 OD1 A:ASP744 2.3 25.1 1.0 O A:LEU742 2.4 27.6 1.0 O A:HOH1323 2.4 33.1 1.0 CG A:ASP740 3.3 29.5 1.0 CG A:ASP738 3.4 32.2 1.0 CG A:ASP736 3.5 25.2 1.0 C A:LEU742 3.5 27.4 1.0 CG A:ASP744 3.6 30.9 1.0 OD2 A:ASP740 3.7 37.2 1.0 OD2 A:ASP738 3.7 44.0 1.0 CA A:ASP736 4.0 23.8 1.0 N A:ASP744 4.0 28.2 1.0 CA A:ASP744 4.1 26.5 1.0 N A:LEU742 4.1 25.7 1.0 C A:HIS743 4.2 27.8 1.0 CB A:ASP736 4.2 23.7 1.0 CA A:LEU742 4.2 26.7 1.0 N A:ASP740 4.3 28.7 1.0 O A:HIS743 4.4 29.4 1.0 CB A:LEU742 4.4 27.6 1.0 OD2 A:ASP736 4.4 23.5 1.0 OD2 A:ASP744 4.4 32.5 1.0 CB A:ASP744 4.4 30.7 1.0 C A:ASP736 4.5 27.1 1.0 O A:PHE735 4.5 28.9 1.0 CB A:ASP740 4.5 25.0 1.0 N A:ASP738 4.5 27.2 1.0 N A:HIS743 4.5 27.6 1.0 N A:TYR737 4.7 25.6 1.0 CD A:LYS748 4.7 47.3 1.0 CB A:ASP738 4.7 30.2 1.0 CA A:ASP740 4.8 25.2 1.0 CA A:HIS743 4.8 26.4 1.0 N A:TYR739 4.8 25.6 1.0 C A:ASP738 4.9 27.9 1.0 CA A:ASP738 4.9 30.3 1.0 NZ A:LYS748 4.9 52.1 1.0 O A:HOH1344 4.9 49.8 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