Fluorine in PDB 7amg: Il-17A in Complex with Small Molecule Modulators

The structure of Il-17A in Complex with Small Molecule Modulators, PDB code: 7amg was solved by M.Hakansson, R.Kimbung, D.Logan, U.B.Walse, M.J.De Groot, M.D.Andrews, K.N.Dack, M.Lambert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.86 / 3.18
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	165.006, 119.043, 54.29, 90, 90.54, 90
R / Rfree (%)	20.4 / 22.7

The structure of Il-17A in Complex with Small Molecule Modulators also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Il-17A in Complex with Small Molecule Modulators (pdb code 7amg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Il-17A in Complex with Small Molecule Modulators, PDB code: 7amg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Il-17A in Complex with Small Molecule Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Il-17A in Complex with Small Molecule Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:105.7 occ:1.00 F A:RMQ500 0.0 105.7 1.0 C34 A:RMQ500 1.3 108.9 1.0 F1 A:RMQ500 2.2 138.9 1.0 C35 A:RMQ500 2.3 96.4 1.0 C33 A:RMQ500 2.4 105.3 1.0 N4 A:RMQ500 2.6 92.5 1.0 C36 A:RMQ500 2.6 92.8 1.0 CD B:PRO63 3.2 70.1 1.0 O B:LEU97 3.2 91.7 1.0 O7 A:RMQ500 3.5 108.9 1.0 CG B:PRO63 3.5 74.2 1.0 C40 A:RMQ500 3.5 90.8 1.0 CG2 B:ILE96 3.9 98.0 1.0 C25 A:RMQ500 4.0 93.0 1.0 C37 A:RMQ500 4.0 93.3 1.0 CL A:RMQ500 4.3 109.1 1.0 C B:LEU97 4.3 82.0 1.0 CG2 B:VAL98 4.4 107.8 1.0 C26 A:RMQ500 4.5 90.8 1.0 CA B:VAL98 4.5 76.0 1.0 N B:PRO63 4.6 74.8 1.0 C39 A:RMQ500 4.6 90.3 1.0 CB B:VAL98 4.6 82.8 1.0 C38 A:RMQ500 4.8 89.4 1.0 O B:TYR62 4.9 81.9 1.0 C24 A:RMQ500 4.9 97.3 1.0 N B:VAL98 4.9 74.8 1.0 CB B:PRO63 4.9 81.9 1.0

Fluorine binding site 2 out of 4 in the Il-17A in Complex with Small Molecule Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Il-17A in Complex with Small Molecule Modulators within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:138.9 occ:1.00 F1 A:RMQ500 0.0 138.9 1.0 C34 A:RMQ500 1.3 108.9 1.0 C35 A:RMQ500 2.2 96.4 1.0 F A:RMQ500 2.2 105.7 1.0 C33 A:RMQ500 2.3 105.3 1.0 O7 A:RMQ500 2.7 108.9 1.0 C40 A:RMQ500 3.0 90.8 1.0 C36 A:RMQ500 3.1 92.8 1.0 N4 A:RMQ500 3.3 92.5 1.0 CD1 A:LEU97 3.5 97.2 1.0 CG A:LEU97 3.8 96.4 1.0 CG B:PRO63 3.8 74.2 1.0 CD B:PRO63 4.1 70.1 1.0 C39 A:RMQ500 4.2 90.3 1.0 CB A:LEU97 4.2 94.5 1.0 C37 A:RMQ500 4.2 93.3 1.0 N A:LEU97 4.4 86.9 1.0 C25 A:RMQ500 4.5 93.0 1.0 C38 A:RMQ500 4.7 89.4 1.0 CB B:PRO63 5.0 81.9 1.0 CA A:LEU97 5.0 94.0 1.0

Fluorine binding site 3 out of 4 in the Il-17A in Complex with Small Molecule Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Il-17A in Complex with Small Molecule Modulators within 5.0Å range: probe atom residue distance (Å) B Occ D:F500 b:133.9 occ:1.00 F D:RMQ500 0.0 133.9 1.0 C34 D:RMQ500 1.3 122.0 1.0 F1 D:RMQ500 2.2 142.1 1.0 C33 D:RMQ500 2.3 109.2 1.0 C35 D:RMQ500 2.3 119.7 1.0 N4 D:RMQ500 2.5 100.2 1.0 O C:LEU97 3.0 96.9 1.0 C40 D:RMQ500 3.2 105.8 1.0 C36 D:RMQ500 3.2 126.5 1.0 O7 D:RMQ500 3.4 94.7 1.0 CG2 C:ILE96 3.5 91.2 1.0 CD C:PRO63 3.5 81.6 1.0 CG C:PRO63 3.9 87.1 1.0 C25 D:RMQ500 3.9 100.4 1.0 C C:LEU97 4.0 91.3 1.0 CG2 C:VAL98 4.3 97.0 1.0 CA C:VAL98 4.3 93.3 1.0 CB C:VAL98 4.4 88.6 1.0 C39 D:RMQ500 4.4 105.4 1.0 C37 D:RMQ500 4.4 118.0 1.0 C26 D:RMQ500 4.5 105.4 1.0 CL D:RMQ500 4.6 127.6 1.0 N C:VAL98 4.6 86.7 1.0 O8 D:RMQ500 4.7 96.4 1.0 C24 D:RMQ500 4.8 97.6 1.0 N C:PRO63 4.9 86.3 1.0 C38 D:RMQ500 4.9 113.8 1.0 N C:LEU97 4.9 100.6 1.0 CB C:ILE96 5.0 86.0 1.0

Fluorine binding site 4 out of 4 in the Il-17A in Complex with Small Molecule Modulators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Il-17A in Complex with Small Molecule Modulators within 5.0Å range: probe atom residue distance (Å) B Occ D:F500 b:142.1 occ:1.00 F1 D:RMQ500 0.0 142.1 1.0 C34 D:RMQ500 1.3 122.0 1.0 F D:RMQ500 2.2 133.9 1.0 C33 D:RMQ500 2.3 109.2 1.0 C35 D:RMQ500 2.3 119.7 1.0 C36 D:RMQ500 2.7 126.5 1.0 O7 D:RMQ500 2.7 94.7 1.0 N4 D:RMQ500 3.2 100.2 1.0 CG C:PRO63 3.4 87.1 1.0 CD C:PRO63 3.5 81.6 1.0 C40 D:RMQ500 3.6 105.8 1.0 CD1 D:LEU97 3.7 90.8 1.0 C37 D:RMQ500 4.1 118.0 1.0 CG D:LEU97 4.2 94.5 1.0 C25 D:RMQ500 4.5 100.4 1.0 CB D:LEU97 4.5 91.9 1.0 CB C:PRO63 4.6 91.7 1.0 C39 D:RMQ500 4.7 105.4 1.0 CL D:RMQ500 4.8 127.6 1.0 O C:LEU97 4.8 96.9 1.0 N C:PRO63 4.8 86.3 1.0 C38 D:RMQ500 4.9 113.8 1.0 N D:LEU97 4.9 107.2 1.0

M.D.Andrews, K.N.Dack, M.J.De Groot, M.Lambert, C.J.Sennbro, M.Larsen, M.Stahlhut. Discovery of An Oral, Rule of 5 Compliant, Interleukin 17A Protein-Protein Interaction Modulator For the Potential Treatment of Psoriasis and Other Inflammatory Diseases. J.Med.Chem. V. 65 8828 2022.
ISSN: ISSN 0022-2623
PubMed: 35767390
DOI: 10.1021/ACS.JMEDCHEM.2C00422