Zinc 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
Iodine	(I)	5 atoms
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	12 atoms

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

Zinc 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 Zinc with other atoms in the Zn 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:Zn910 b:48.5 occ:1.00 OD1 A:ASP172 2.1 38.9 1.0 OG1 A:THR210 2.1 34.8 1.0 NE2 A:HIS360 2.1 25.9 1.0 OD2 A:ASP359 2.1 31.5 1.0 CG A:ASP172 2.7 29.7 1.0 OD2 A:ASP172 2.9 33.7 1.0 CB A:THR210 2.9 30.2 1.0 CD2 A:HIS360 3.0 23.2 1.0 CG A:ASP359 3.1 23.6 1.0 CE1 A:HIS360 3.1 25.8 1.0 CG2 A:THR210 3.2 30.1 1.0 CA A:THR210 3.3 25.5 1.0 OD1 A:ASP359 3.3 26.4 1.0 N A:THR210 3.8 21.4 1.0 CB A:ASP172 4.0 26.4 1.0 CG A:HIS360 4.1 21.0 1.0 O A:HOH1023 4.1 27.7 1.0 ND1 A:HIS360 4.1 23.2 1.0 N A:GLY173 4.2 22.3 1.0 CA A:ASP172 4.2 23.8 1.0 OD1 A:ASP312 4.3 26.6 1.0 CB A:ASP359 4.4 23.1 1.0 CE1 A:HIS475 4.4 21.3 1.0 C A:ASP172 4.5 22.5 1.0 CG A:ASP312 4.5 24.6 1.0 C A:LYS209 4.6 23.0 1.0 C A:THR210 4.7 24.4 1.0 NE2 A:HIS475 4.7 19.9 1.0 OD2 A:ASP312 4.8 34.6 1.0 ZN A:ZN911 4.9 25.6 1.0 CB A:ASP312 5.0 29.0 1.0 CA A:GLY173 5.0 25.9 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn911 b:25.6 occ:1.00 NE2 A:HIS316 2.0 25.1 1.0 NE2 A:HIS475 2.1 19.9 1.0 OD2 A:ASP312 2.1 34.6 1.0 O A:HOH1414 2.1 28.9 1.0 OD1 A:ASP312 2.4 26.6 1.0 CG A:ASP312 2.6 24.6 1.0 CE1 A:HIS316 2.9 25.6 1.0 CD2 A:HIS475 3.0 25.4 1.0 CD2 A:HIS316 3.1 26.3 1.0 CE1 A:HIS475 3.1 21.3 1.0 O A:HOH1023 4.0 27.7 1.0 ND1 A:HIS316 4.1 27.3 1.0 CB A:ASP312 4.1 29.0 1.0 CG A:HIS316 4.2 24.1 1.0 CG A:HIS475 4.2 18.8 1.0 ND1 A:HIS475 4.2 20.6 1.0 CE1 A:HIS360 4.3 25.8 1.0 CE A:MET362 4.4 27.1 1.0 O A:HOH1079 4.6 36.6 1.0 NE2 A:HIS360 4.7 25.9 1.0 OD1 A:ASP172 4.7 38.9 1.0 OG1 A:THR210 4.8 34.8 1.0 ZN A:ZN910 4.9 48.5 1.0 CA A:ASP312 5.0 28.9 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