Fluorine 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:

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

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F909 b:36.6 occ:1.00 F1 A:SKV909 0.0 36.6 1.0 C2 A:SKV909 1.4 27.9 1.0 F4 A:SKV909 2.1 38.4 1.0 F3 A:SKV909 2.3 41.2 1.0 C5 A:SKV909 2.3 29.4 1.0 C6 A:SKV909 2.7 29.8 1.0 N A:ALA218 3.2 26.8 1.0 CB A:LEU217 3.2 25.6 1.0 O A:LEU214 3.4 24.1 1.0 C A:LEU217 3.5 26.6 1.0 CA A:ALA218 3.5 25.3 1.0 C11 A:SKV909 3.6 35.7 1.0 CB A:ALA218 3.7 27.0 1.0 CA A:LEU217 3.9 23.5 1.0 O A:LEU217 4.0 27.0 1.0 C7 A:SKV909 4.1 27.8 1.0 CG A:LEU217 4.5 28.4 1.0 C A:LEU214 4.5 21.2 1.0 CD1 A:LEU217 4.6 29.1 1.0 O13 A:SKV909 4.7 24.2 1.0 C10 A:SKV909 4.7 25.2 1.0 CD2 A:PHE274 4.8 29.0 1.0 N A:LEU217 4.8 21.7 1.0 CE A:MET513 4.9 33.7 1.0 CE2 A:PHE274 4.9 26.4 1.0 C12 A:SKV909 4.9 25.7 1.0 C8 A:SKV909 4.9 29.6 1.0 CA A:LEU214 5.0 20.7 1.0

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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:F909 b:41.2 occ:1.00 F3 A:SKV909 0.0 41.2 1.0 C2 A:SKV909 1.4 27.9 1.0 F4 A:SKV909 2.2 38.4 1.0 F1 A:SKV909 2.3 36.6 1.0 C5 A:SKV909 2.4 29.4 1.0 C11 A:SKV909 3.1 35.7 1.0 C6 A:SKV909 3.3 29.8 1.0 CD1 A:LEU217 3.3 29.1 1.0 CB A:LEU217 3.4 25.6 1.0 CG A:LEU217 4.0 28.4 1.0 CD2 A:LEU214 4.1 21.8 1.0 CB A:SER170 4.1 26.5 1.0 O A:LEU214 4.2 24.1 1.0 CG1 A:VAL357 4.3 26.4 1.0 C10 A:SKV909 4.3 25.2 1.0 CG2 A:ILE168 4.4 29.1 1.0 C7 A:SKV909 4.5 27.8 1.0 OG A:SER170 4.6 38.2 1.0 CA A:LEU214 4.6 20.7 1.0 CD2 A:LEU217 4.7 30.8 1.0 CA A:LEU217 4.8 23.5 1.0 C A:LEU214 4.9 21.2 1.0 C8 A:SKV909 4.9 29.6 1.0 C A:LEU217 5.0 26.6 1.0

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F909 b:38.4 occ:1.00 F4 A:SKV909 0.0 38.4 1.0 C2 A:SKV909 1.4 27.9 1.0 F1 A:SKV909 2.1 36.6 1.0 F3 A:SKV909 2.2 41.2 1.0 C5 A:SKV909 2.4 29.4 1.0 C11 A:SKV909 2.9 35.7 1.0 CG2 A:ILE168 3.1 29.1 1.0 C6 A:SKV909 3.6 29.8 1.0 CD1 A:ILE168 3.9 34.9 1.0 CB A:ILE168 3.9 30.3 1.0 C10 A:SKV909 4.3 25.2 1.0 CG1 A:ILE168 4.3 31.5 1.0 CE2 A:PHE274 4.3 26.4 1.0 CD2 A:PHE274 4.3 29.0 1.0 CB A:LEU217 4.6 25.6 1.0 C7 A:SKV909 4.7 27.8 1.0 SD A:MET513 4.9 31.1 1.0 CG1 A:VAL357 4.9 26.4 1.0 CB A:ALA305 4.9 32.1 1.0 CB A:SER170 4.9 26.5 1.0

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F909 b:32.9 occ:1.00 F9 A:SKV909 0.0 32.9 1.0 C8 A:SKV909 1.4 29.6 1.0 C10 A:SKV909 2.3 25.2 1.0 C7 A:SKV909 2.4 27.8 1.0 N14 A:SKV909 2.7 21.4 1.0 C12 A:SKV909 2.9 25.7 1.0 CD1 A:PHE275 3.2 29.8 1.0 CB A:PHE275 3.3 27.5 1.0 CA A:PHE275 3.4 29.5 1.0 O A:PHE274 3.5 37.8 1.0 N A:PHE275 3.5 29.2 1.0 C A:PHE274 3.5 33.0 1.0 O21 A:SKV909 3.6 24.2 1.0 C11 A:SKV909 3.6 35.7 1.0 CG A:PHE275 3.6 29.5 1.0 C6 A:SKV909 3.7 29.8 1.0 CB A:PHE274 3.7 27.6 1.0 C15 A:SKV909 4.0 23.6 1.0 C5 A:SKV909 4.1 29.4 1.0 O13 A:SKV909 4.2 24.2 1.0 C20 A:SKV909 4.3 28.4 1.0 CE1 A:PHE275 4.3 33.1 1.0 CA A:PHE274 4.3 30.7 1.0 C19 A:SKV909 4.5 30.2 1.0 C17 A:SKV909 4.7 26.2 1.0 O A:HOH1259 4.8 36.4 1.0 CD1 A:LEU214 4.9 23.6 1.0 CG A:PHE274 4.9 27.2 1.0 C18 A:SKV909 4.9 26.8 1.0 CB A:TYR307 4.9 30.2 1.0 C A:PHE275 4.9 29.2 1.0 CD2 A:PHE275 5.0 31.1 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