Chlorine 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
Calcium	(Ca)	2 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 12 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 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 Chlorine with other atoms in the Cl 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:Cl917 b:42.7 occ:1.00 O A:HOH1169 3.3 26.6 1.0 O A:HOH1240 3.4 30.8 1.0 NE A:ARG439 3.8 38.7 1.0 CZ A:ARG439 3.9 41.0 1.0 NH2 A:ARG439 4.2 40.5 1.0 NH2 A:ARG440 4.2 26.0 1.0 CD A:ARG439 4.3 36.4 1.0 NH1 A:ARG439 4.3 37.0 1.0 C3 B:MAN6 4.4 29.3 1.0 C4 B:MAN5 4.5 31.5 1.0 ND2 A:ASN438 4.5 23.8 1.0 CZ A:ARG440 4.5 25.3 1.0 NE A:ARG440 4.5 24.5 1.0 C6 B:MAN5 4.5 40.5 1.0 O3 B:MAN6 4.6 31.4 1.0 CG A:ARG439 4.6 32.6 1.0 O2 B:MAN5 4.6 32.0 1.0 OD2 A:ASP235 4.7 25.7 1.0 OD1 A:ASN438 4.7 25.0 1.0 O A:HOH1232 4.7 26.1 1.0 O A:HOH1374 4.8 47.7 1.0 CG A:ASN438 4.9 27.0 1.0 C2 B:MAN6 4.9 27.9 1.0 C5 B:MAN5 5.0 34.7 1.0 O4 B:MAN5 5.0 33.7 1.0

Chlorine binding site 2 out of 12 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 Chlorine with other atoms in the Cl 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:Cl918 b:37.9 occ:1.00 NH1 A:ARG394 3.6 36.0 1.0 C A:MET233 3.7 29.8 1.0 NH2 A:ARG394 3.7 48.1 1.0 CG2 A:VAL386 3.7 30.7 1.0 N A:MET233 3.8 26.9 1.0 CG2 A:THR241 3.8 39.8 1.0 N A:TYR234 3.8 26.3 1.0 CA A:MET233 3.9 30.2 1.0 O A:MET233 4.0 32.6 1.0 C A:SER232 4.1 31.0 1.0 CB A:SER232 4.1 34.3 1.0 CZ A:ARG394 4.1 41.5 1.0 CB A:TYR234 4.3 28.3 1.0 O A:SER232 4.5 29.0 1.0 O A:HOH1012 4.5 26.9 1.0 CA A:TYR234 4.6 27.6 1.0 CA A:SER232 4.6 31.4 1.0 NH2 A:ARG392 4.7 29.8 1.0 CE1 A:HIS243 4.9 44.8 1.0

Chlorine binding site 3 out of 12 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 Chlorine with other atoms in the Cl 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:Cl919 b:40.3 occ:1.00 O A:HOH1474 2.9 32.2 1.0 CA A:ASP773 4.0 28.4 1.0 CB A:ASP773 4.0 32.0 1.0 N A:ASP773 4.1 25.9 1.0 O A:LEU772 4.2 25.6 1.0 C A:LEU772 4.3 25.4 1.0 CG A:ASP773 4.6 32.1 1.0 CG A:LEU772 4.7 30.8 1.0 CD2 A:LEU772 4.8 34.8 1.0 OD1 A:ASP773 5.0 35.0 1.0

Chlorine binding site 4 out of 12 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 Chlorine with other atoms in the Cl 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:Cl920 b:43.2 occ:1.00 O A:HOH1439 3.0 51.5 1.0 CB A:ASP382 3.4 57.4 1.0 ND2 A:ASN400 3.9 74.9 1.0 CD1 A:TYR403 3.9 41.1 1.0 CA A:TYR403 4.0 49.9 1.0 OD2 A:ASP382 4.1 69.1 1.0 CG A:ASP382 4.3 71.0 1.0 CG2 A:ILE383 4.3 44.0 1.0 O A:LYS402 4.3 58.3 1.0 O A:ASN379 4.3 61.8 1.0 N A:TYR403 4.4 57.4 1.0 O A:ASP382 4.4 43.6 1.0 CB A:TYR403 4.5 47.9 1.0 C A:ASP382 4.5 46.0 1.0 C A:LYS402 4.5 58.4 1.0 CA A:ASP382 4.5 49.4 1.0 CG A:TYR403 4.7 41.4 1.0 CB A:ASN379 4.8 62.6 1.0 CE1 A:TYR403 4.9 39.7 1.0 O A:HOH1165 4.9 45.3 1.0 CD A:LYS402 5.0 67.9 0.0

Chlorine binding site 5 out of 12 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 Chlorine with other atoms in the Cl 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:Cl921 b:44.9 occ:1.00 O A:HOH1310 3.3 38.9 1.0 CE1 A:HIS644 3.9 54.7 1.0 OH A:TYR690 4.1 42.5 1.0 NE2 A:HIS644 4.1 56.4 1.0 CE1 A:TYR690 4.1 37.4 1.0 O A:HOH1510 4.2 38.4 1.0 CB A:PRO686 4.3 42.5 1.0 CG A:PRO642 4.5 49.5 1.0 CZ A:TYR690 4.5 39.1 1.0 CD1 A:LEU645 4.8 47.2 1.0 ND2 A:ASN573 4.8 51.7 1.0 O A:PRO686 4.9 34.3 1.0

Chlorine binding site 6 out of 12 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl922 b:39.5 occ:1.00 CG1 A:VAL278 4.0 34.5 1.0 CG1 A:VAL279 4.1 39.8 1.0 CB A:LYS81 4.1 41.9 1.0 N A:SER82 4.2 34.8 1.0 CB A:SER277 4.2 36.5 1.0 N A:VAL278 4.2 32.0 1.0 C A:LYS81 4.2 38.9 1.0 OG A:SER82 4.2 41.7 1.0 O A:HOH1419 4.2 48.9 1.0 O A:LYS81 4.3 37.8 1.0 CA A:SER82 4.3 37.3 1.0 CG2 A:VAL279 4.4 40.6 1.0 N A:VAL279 4.5 33.4 1.0 OG A:SER277 4.7 33.3 1.0 CA A:SER277 4.7 33.3 1.0 C A:SER277 4.7 33.6 1.0 CB A:VAL279 4.8 42.8 1.0 CA A:LYS81 4.8 44.3 1.0 O A:HOH1289 4.8 42.2 1.0 CB A:SER82 4.9 34.8 1.0 CB A:VAL278 5.0 32.8 1.0 CA A:VAL278 5.0 32.3 1.0

Chlorine binding site 7 out of 12 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl927 b:51.2 occ:1.00 CE A:LYS706 3.3 45.1 1.0 O A:HOH1267 3.4 46.8 1.0 CD A:LYS706 3.9 38.5 1.0 CB A:PRO703 4.0 34.9 1.0 CA A:PRO703 4.1 31.0 1.0 OG A:SER673 4.1 32.4 1.0 CG A:PRO703 4.2 36.7 1.0 CB A:SER673 4.3 34.2 1.0 NZ A:LYS706 4.6 61.7 1.0 CB A:LYS706 4.8 27.9 1.0 O A:PRO703 4.9 29.9 1.0 CG A:LYS706 5.0 36.6 1.0 C A:PRO703 5.0 29.2 1.0

Chlorine binding site 8 out of 12 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 Chlorine with other atoms in the Cl binding site number 8 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:Cl928 b:60.4 occ:1.00 N A:MET544 3.8 37.6 1.0 CB A:MET544 3.9 40.5 1.0 CD2 A:TYR842 4.2 33.7 1.0 CG A:TYR842 4.4 31.3 1.0 CB A:TYR842 4.4 31.2 1.0 CA A:THR543 4.5 44.5 1.0 CA A:MET544 4.6 37.5 1.0 O A:PRO542 4.6 34.0 1.0 C A:THR543 4.7 38.0 1.0 CE A:MET544 4.7 46.5 1.0 SD A:MET544 4.8 45.6 1.0 CG2 A:THR543 4.9 60.8 1.0 CE2 A:TYR842 4.9 26.8 1.0 CG A:MET544 4.9 44.3 1.0

Chlorine binding site 9 out of 12 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 Chlorine with other atoms in the Cl binding site number 9 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:Cl929 b:53.1 occ:1.00 CA A:THR604 3.8 33.1 1.0 C A:THR604 3.8 32.9 1.0 O A:THR604 4.0 36.1 1.0 CD1 A:ILE621 4.2 42.3 1.0 N A:ARG605 4.2 33.7 1.0 N A:THR604 4.4 34.9 1.0 CG1 A:ILE621 4.5 39.1 1.0 CB A:ARG605 4.6 36.3 1.0 O A:ARG603 4.6 35.4 1.0 NH1 A:ARG605 4.6 42.6 1.0 C A:ARG603 4.7 35.1 1.0 O A:HOH1362 4.9 49.8 1.0 OG1 A:THR604 4.9 32.4 1.0 CB A:THR604 5.0 29.5 1.0 CA A:ARG605 5.0 33.9 1.0

Chlorine binding site 10 out of 12 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 Chlorine with other atoms in the Cl binding site number 10 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:Cl930 b:43.1 occ:1.00 O A:HOH1385 3.0 53.2 1.0 CG A:LYS572 3.3 81.3 1.0 CB A:LYS572 3.5 69.5 1.0 N A:LYS572 3.6 54.2 1.0 CA A:ASP570 4.0 50.4 1.0 N A:ASP571 4.0 51.4 1.0 OD1 A:ASP570 4.1 79.0 1.0 C A:ASP570 4.1 50.2 1.0 CA A:LYS572 4.2 64.8 1.0 CB A:ASP570 4.5 53.3 1.0 CD A:LYS572 4.6 82.7 1.0 C A:ASP571 4.7 55.8 1.0 CG A:ASP570 4.7 59.3 1.0 O A:CYS569 4.8 49.8 1.0 CA A:ASP571 4.9 53.3 1.0 O A:ASP570 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