Iodine 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
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	12 atoms

The binding sites of Iodine 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 Iodine atom.
In total 5 binding sites of Iodine 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 Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 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 Iodine with other atoms in the I 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:I923 b:42.5 occ:0.75 N A:SER314 3.7 30.8 1.0 O A:HOH1104 3.7 39.0 1.0 CG A:GLN310 3.7 46.8 1.0 CB A:SER314 3.8 41.5 1.0 NE2 A:GLN310 3.9 47.2 1.0 CB A:GLN310 4.0 34.1 1.0 CA A:PRO311 4.1 27.0 1.0 CA A:GLN310 4.1 32.0 1.0 C A:PRO311 4.1 29.1 1.0 N A:PHE313 4.2 33.6 1.0 O A:PRO311 4.3 29.1 1.0 CD A:GLN310 4.3 47.2 1.0 CA A:SER314 4.3 32.2 1.0 CB A:PHE313 4.3 36.3 1.0 CB A:PRO328 4.4 34.6 1.0 CA A:PHE313 4.5 31.4 1.0 C A:PHE313 4.5 33.4 1.0 CG A:PRO328 4.5 38.7 1.0 N A:ASP312 4.7 29.6 1.0 OG A:SER314 5.0 50.6 1.0

Iodine binding site 2 out of 5 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 Iodine with other atoms in the I 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:I924 b:41.9 occ:0.70 O A:HOH1298 3.6 35.4 1.0 N A:LEU785 3.6 27.4 1.0 O A:HOH1163 3.9 44.7 1.0 CG A:ARG840 4.0 32.3 1.0 CA A:PRO784 4.0 30.1 1.0 NE A:ARG840 4.2 41.1 1.0 O A:GLU844 4.2 27.6 1.0 CB A:LEU848 4.3 25.5 1.0 CB A:LEU785 4.3 26.6 1.0 CD2 A:LEU848 4.3 24.6 1.0 CB A:PRO784 4.3 31.4 1.0 C A:PRO784 4.4 26.5 1.0 CD A:ARG840 4.5 36.9 1.0 O A:LEU785 4.5 24.0 1.0 CD1 A:LEU848 4.5 30.1 1.0 CA A:LEU785 4.5 23.9 1.0 CB A:ARG840 4.5 28.4 1.0 CD1 A:ILE845 4.5 23.4 1.0 CG A:LEU785 4.6 29.3 1.0 CB A:GLU844 4.6 29.6 1.0 C A:GLU844 4.6 23.2 1.0 CG A:LEU848 4.6 25.3 1.0 CD1 A:LEU785 4.9 30.9 1.0 C A:LEU785 4.9 24.6 1.0 N A:ILE845 5.0 22.1 1.0

Iodine binding site 3 out of 5 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 Iodine with other atoms in the I 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:I925 b:52.2 occ:0.70 NZ A:LYS574 3.5 55.1 1.0 O A:HOH1216 3.6 45.2 1.0 N A:LEU575 3.6 58.1 1.0 CG A:LEU575 3.7 64.9 1.0 CB A:LEU575 3.8 60.2 1.0 CE A:LYS574 3.9 59.1 1.0 CD A:LYS574 4.0 58.5 1.0 CD1 A:LEU575 4.2 61.0 1.0 CA A:LEU575 4.3 63.0 1.0 CB A:GLU687 4.3 52.9 1.0 CA A:LYS574 4.5 54.0 1.0 CG A:GLU687 4.5 61.5 1.0 C A:LYS574 4.6 58.7 1.0 C A:LEU575 4.8 68.2 1.0 CB A:LYS574 4.9 55.2 1.0 CD2 A:LEU575 4.9 66.5 1.0

Iodine binding site 4 out of 5 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 Iodine with other atoms in the I 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:I926 b:53.9 occ:0.70 O A:CYS567 3.7 43.2 1.0 N A:LEU565 3.8 48.5 1.0 CB A:LEU565 3.9 42.0 1.0 N A:CYS567 4.0 44.8 1.0 CB A:PHE563 4.0 48.1 1.0 CB A:CYS567 4.1 52.2 1.0 CG A:PRO651 4.2 39.9 1.0 CG A:LEU565 4.2 42.9 1.0 O A:PHE563 4.3 60.8 1.0 CA A:LEU565 4.3 43.3 1.0 CD A:PRO651 4.3 37.0 1.0 C A:CYS567 4.3 45.6 1.0 CA A:CYS567 4.4 48.1 1.0 C A:PHE563 4.4 55.6 1.0 O A:HOH1046 4.5 34.3 1.0 N A:GLY566 4.5 43.7 1.0 CB A:PRO651 4.5 41.7 1.0 CD1 A:LEU565 4.6 44.5 1.0 N A:ASP564 4.7 60.3 1.0 C A:LEU565 4.7 44.0 1.0 C A:ASP564 4.8 52.7 1.0 CA A:ASP564 4.8 58.4 1.0 CA A:PHE563 4.9 52.9 1.0 SG A:CYS567 4.9 53.6 1.0

Iodine binding site 5 out of 5 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 Iodine with other atoms in the I binding site number 5 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:I933 b:37.3 occ:1.00 N A:ASN231 3.7 26.6 1.0 NH1 A:ARG392 3.7 32.5 1.0 CA A:GLY230 3.9 23.8 1.0 N A:SER232 4.1 28.2 1.0 CG1 A:VAL386 4.2 35.9 1.0 CE A:LYS209 4.2 29.2 1.0 C A:GLY230 4.3 26.1 1.0 O A:SER232 4.3 29.0 1.0 CG A:LYS209 4.4 25.0 1.0 CD2 A:LEU390 4.4 42.8 1.0 CD1 A:LEU390 4.5 39.6 1.0 CA A:ASN231 4.6 27.7 1.0 CB A:ASN231 4.6 29.6 1.0 CD A:LYS209 4.7 26.4 1.0 CZ A:ARG392 4.8 28.9 1.0 CG A:LEU390 4.8 30.1 1.0 O A:HOH1386 4.9 43.5 1.0 C A:ASN231 4.9 28.1 1.0 CB A:SER232 4.9 34.3 1.0 NH2 A:ARG392 5.0 29.8 1.0 CA A:SER232 5.0 31.4 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