Fluorine in PDB 6w35: A New Autotaxin Inhibitor For the Treatment of Idiopathic Pulmonary Fibrosis: A Clinical Candidate Discovered Using Dna-Encoded Chemistry

Protein crystallography data

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

Other elements in 6w35:

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

Fluorine Binding Sites:

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 6w35

Go back to Fluorine Binding Sites List in 6w35
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 6w35

Go back to Fluorine Binding Sites List in 6w35
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 6w35

Go back to Fluorine Binding Sites List in 6w35
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 6w35

Go back to Fluorine Binding Sites List in 6w35
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

Reference:

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
Page generated: Sun Dec 13 13:27:13 2020

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