Chlorine 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:

Fluorine

(F)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Il-17A in Complex with Small Molecule Modulators, PDB code: 7amg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Il-17A in Complex with Small Molecule Modulators


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl500 b:109.1 occ:1.00 CL A:RMQ500 0.0 109.1 1.0 C28 A:RMQ500 1.7 110.6 1.0 C29 A:RMQ500 2.6 119.4 1.0 C27 A:RMQ500 2.8 105.3 1.0 C26 A:RMQ500 3.2 90.8 1.0 N4 A:RMQ500 3.9 92.5 1.0 O B:LEU97 3.9 91.7 1.0 C30 A:RMQ500 3.9 128.4 1.0 C32 A:RMQ500 4.1 120.2 1.0 C25 A:RMQ500 4.1 93.0 1.0 CG B:LEU99 4.1 84.6 1.0 CD1 B:LEU99 4.1 85.6 1.0 F A:RMQ500 4.3 105.7 1.0 C31 A:RMQ500 4.5 121.4 1.0 O B:TYR62 4.7 81.9 1.0 CD2 B:TYR62 4.7 89.9 1.0 C33 A:RMQ500 4.7 105.3 1.0 C B:LEU97 4.7 82.0 1.0 CD2 B:LEU99 4.7 84.7 1.0 CA B:VAL98 4.8 76.0 1.0 CD1 A:LEU97 4.8 97.2 1.0 CE2 B:TYR62 4.9 93.4 1.0 C34 A:RMQ500 4.9 108.9 1.0 N B:LEU99 4.9 80.8 1.0 CB A:LEU97 4.9 94.5 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Il-17A in Complex with Small Molecule Modulators within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl500 b:127.6 occ:1.00 CL D:RMQ500 0.0 127.6 1.0 C28 D:RMQ500 1.8 106.6 1.0 C29 D:RMQ500 2.6 115.1 1.0 C27 D:RMQ500 2.9 109.0 1.0 C26 D:RMQ500 3.4 105.4 1.0 CD1 C:LEU99 3.9 110.5 1.0 C30 D:RMQ500 3.9 126.5 1.0 CG C:LEU99 3.9 108.1 1.0 O C:LEU97 4.1 96.9 1.0 C32 D:RMQ500 4.2 121.5 1.0 N4 D:RMQ500 4.2 100.2 1.0 C25 D:RMQ500 4.4 100.4 1.0 CD2 C:TYR62 4.4 102.1 1.0 C31 D:RMQ500 4.6 118.5 1.0 O C:TYR62 4.6 88.9 1.0 CD2 C:LEU99 4.6 112.5 1.0 F D:RMQ500 4.6 133.9 1.0 CE2 C:TYR62 4.7 97.9 1.0 C33 D:RMQ500 4.7 109.2 1.0 F1 D:RMQ500 4.8 142.1 1.0 CD1 D:LEU97 4.9 90.8 1.0 CA C:VAL98 4.9 93.3 1.0 C C:LEU97 4.9 91.3 1.0 N C:LEU99 5.0 97.6 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