Chlorine in PDB 8usr: IL17A Homodimer Complexed to Compound 23

The structure of IL17A Homodimer Complexed to Compound 23, PDB code: 8usr was solved by M.A.Argiriadi, A.L.Ramos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.59 / 1.83
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.11, 159.09, 107.18, 90, 90, 90
R / Rfree (%)	22 / 25

The binding sites of Chlorine atom in the IL17A Homodimer Complexed to Compound 23 (pdb code 8usr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the IL17A Homodimer Complexed to Compound 23, PDB code: 8usr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:33.8 occ:1.00 CL6 A:XCE201 0.0 33.8 1.0 C1 A:XCE201 1.7 29.3 1.0 N5 A:XCE201 2.7 29.5 1.0 C2 A:XCE201 2.8 29.6 1.0 H35 A:XCE201 2.9 35.1 0.0 O A:SER141 3.1 32.8 1.0 O A:TRP90 3.1 34.6 1.0 CL7 A:XCE201 3.5 29.6 1.0 O A:HOH321 3.6 31.6 1.0 C A:SER141 3.7 30.8 1.0 CB A:VAL140 3.7 31.2 1.0 CG2 A:VAL140 3.7 26.1 1.0 CG2 A:VAL142 3.8 35.5 1.0 CA A:VAL142 3.8 31.2 1.0 C4 A:XCE201 3.8 30.4 1.0 C3 A:XCE201 3.9 27.8 1.0 CG A:GLU91 4.0 38.7 1.0 N A:VAL142 4.1 30.7 1.0 C A:TRP90 4.1 32.7 1.0 CA A:GLU91 4.2 33.0 1.0 CB A:VAL142 4.2 34.5 1.0 CG2 A:ILE89 4.2 33.9 1.0 N A:SER141 4.4 30.8 1.0 CG1 A:VAL142 4.5 33.2 1.0 C A:VAL140 4.5 31.3 1.0 CG1 A:VAL140 4.6 33.3 1.0 CG B:GLN117 4.6 29.7 1.0 N A:GLU91 4.6 30.4 1.0 CB A:GLU91 4.7 33.7 1.0 CA A:SER141 4.7 31.6 1.0 CA A:VAL140 4.7 31.9 1.0 C A:VAL142 4.9 31.2 1.0 H34 A:XCE201 5.0 33.0 0.0

Chlorine binding site 2 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:29.6 occ:1.00 CL7 A:XCE201 0.0 29.6 1.0 C2 A:XCE201 1.7 29.6 1.0 C1 A:XCE201 2.8 29.3 1.0 C3 A:XCE201 2.8 27.8 1.0 H34 A:XCE201 3.1 33.0 0.0 CL6 A:XCE201 3.5 33.8 1.0 CG2 B:ILE119 3.6 25.7 1.0 CG2 A:VAL140 3.7 26.1 1.0 CG2 A:VAL142 3.8 35.5 1.0 CG2 A:ILE119 3.9 25.7 1.0 N5 A:XCE201 3.9 29.5 1.0 C4 A:XCE201 3.9 30.4 1.0 CB B:GLN117 3.9 28.8 1.0 CL7 A:XCE202 4.0 29.9 1.0 CG B:GLN117 4.4 29.7 1.0 CD1 A:ILE119 4.4 26.7 1.0 CG1 A:VAL142 4.7 33.2 1.0 CB A:VAL140 4.8 31.2 1.0 H35 A:XCE201 4.8 35.1 0.0 CB A:VAL142 4.8 34.5 1.0 CG1 A:ILE119 4.9 24.7 1.0 CB A:ILE119 4.9 25.9 1.0

Chlorine binding site 3 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:33.4 occ:1.00 CL6 A:XCE202 0.0 33.4 1.0 C1 A:XCE202 1.7 29.7 1.0 N5 A:XCE202 2.7 29.9 1.0 C2 A:XCE202 2.8 31.2 1.0 H35 A:XCE202 2.9 35.6 0.0 O B:TRP90 3.2 32.0 1.0 O B:SER141 3.3 33.4 1.0 CL7 A:XCE202 3.5 29.9 1.0 O B:HOH216 3.6 26.1 1.0 CG2 B:VAL140 3.7 33.9 1.0 CA B:VAL142 3.7 31.4 1.0 C B:SER141 3.8 31.9 1.0 CB B:VAL140 3.8 35.0 1.0 CG2 B:VAL142 3.8 31.0 1.0 C4 A:XCE202 3.8 29.5 1.0 C3 A:XCE202 3.9 30.1 1.0 N B:VAL142 4.1 32.3 1.0 CG B:GLU91 4.1 34.7 1.0 CB B:VAL142 4.2 32.8 1.0 C B:TRP90 4.2 33.4 1.0 CA B:GLU91 4.2 32.7 1.0 CG2 B:ILE89 4.2 31.4 1.0 N B:SER141 4.4 34.0 1.0 CG1 B:VAL142 4.4 31.3 1.0 CG A:GLN117 4.5 28.0 1.0 C B:VAL140 4.6 30.4 1.0 CB B:GLU91 4.7 36.0 1.0 N B:GLU91 4.7 32.4 1.0 CG1 B:VAL140 4.7 31.8 1.0 CA B:SER141 4.8 33.1 1.0 CA B:VAL140 4.8 33.7 1.0 C B:VAL142 4.9 32.1 1.0 H34 A:XCE202 4.9 35.8 0.0

Chlorine binding site 4 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:29.9 occ:1.00 CL7 A:XCE202 0.0 29.9 1.0 C2 A:XCE202 1.7 31.2 1.0 C1 A:XCE202 2.7 29.7 1.0 C3 A:XCE202 2.8 30.1 1.0 H34 A:XCE202 3.2 35.8 0.0 CL6 A:XCE202 3.5 33.4 1.0 CG2 A:ILE119 3.6 25.7 1.0 CG2 B:VAL140 3.7 33.9 1.0 CG2 B:ILE119 3.8 25.7 1.0 CB A:GLN117 3.9 29.4 1.0 N5 A:XCE202 3.9 29.9 1.0 CG2 B:VAL142 3.9 31.0 1.0 C4 A:XCE202 3.9 29.5 1.0 CL7 A:XCE201 4.0 29.6 1.0 CG A:GLN117 4.2 28.0 1.0 CD1 B:ILE119 4.3 27.9 1.0 CG1 B:VAL142 4.7 31.3 1.0 H35 A:XCE202 4.8 35.6 0.0 CB B:VAL140 4.8 35.0 1.0 CB B:VAL142 4.9 32.8 1.0 CB B:ILE119 4.9 26.0 1.0 CG1 B:ILE119 4.9 29.6 1.0

Chlorine binding site 5 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:33.2 occ:1.00 CL6 D:XCE201 0.0 33.2 1.0 C1 D:XCE201 1.7 25.9 1.0 N5 D:XCE201 2.7 27.6 1.0 C2 D:XCE201 2.8 28.4 1.0 H35 D:XCE201 2.9 32.8 0.0 O D:TRP90 3.1 32.4 1.0 O D:SER141 3.2 29.3 1.0 CL7 D:XCE201 3.5 28.9 1.0 CG2 D:VAL140 3.6 28.1 1.0 O D:HOH311 3.6 30.3 1.0 CA D:VAL142 3.7 30.8 1.0 CG2 D:VAL142 3.7 30.9 1.0 C D:SER141 3.7 28.8 1.0 CB D:VAL140 3.8 29.2 1.0 C4 D:XCE201 3.8 27.7 1.0 C3 D:XCE201 3.9 25.7 1.0 N D:VAL142 4.0 30.1 1.0 CB D:VAL142 4.1 32.2 1.0 C D:TRP90 4.2 33.8 1.0 CG D:GLU91 4.2 36.1 1.0 CG1 D:VAL142 4.3 31.2 1.0 CG2 D:ILE89 4.3 32.5 1.0 CA D:GLU91 4.3 31.7 1.0 N D:SER141 4.5 30.7 1.0 C D:VAL140 4.6 28.4 1.0 N D:GLU91 4.7 30.3 1.0 CA D:SER141 4.8 31.1 1.0 CG1 D:VAL140 4.8 28.9 1.0 CA D:VAL140 4.8 28.9 1.0 C D:VAL142 4.9 28.4 1.0 CB D:GLU91 4.9 33.8 1.0 H34 D:XCE201 4.9 30.6 0.0 O D:VAL142 5.0 32.7 1.0

Chlorine binding site 6 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:28.9 occ:1.00 CL7 D:XCE201 0.0 28.9 1.0 C2 D:XCE201 1.7 28.4 1.0 C1 D:XCE201 2.8 25.9 1.0 C3 D:XCE201 2.8 25.7 1.0 H34 D:XCE201 3.2 30.6 0.0 CL6 D:XCE201 3.5 33.2 1.0 CG2 D:VAL140 3.7 28.1 1.0 CG2 D:ILE119 3.9 28.3 1.0 CG2 D:VAL142 3.9 30.9 1.0 CL7 D:XCE202 3.9 26.1 1.0 N5 D:XCE201 3.9 27.6 1.0 C4 D:XCE201 4.0 27.7 1.0 CD1 D:ILE119 4.3 30.3 1.0 CG1 D:VAL142 4.5 31.2 1.0 CB D:VAL142 4.8 32.2 1.0 H35 D:XCE201 4.8 32.8 0.0 CB D:ILE119 4.9 27.9 1.0 CB D:VAL140 5.0 29.2 1.0

Chlorine binding site 7 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:31.0 occ:1.00 CL6 D:XCE202 0.0 31.0 1.0 C1 D:XCE202 1.7 26.6 1.0 N5 D:XCE202 2.7 26.6 1.0 C2 D:XCE202 2.8 26.5 1.0 H35 D:XCE202 2.9 31.6 0.0 CL7 D:XCE202 3.5 26.1 1.0 C4 D:XCE202 3.9 26.4 1.0 C3 D:XCE202 3.9 25.1 1.0 CG D:GLN117 4.7 23.9 1.0 H34 D:XCE202 5.0 29.8 0.0

Chlorine binding site 8 out of 8 in the IL17A Homodimer Complexed to Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of IL17A Homodimer Complexed to Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:26.1 occ:1.00 CL7 D:XCE202 0.0 26.1 1.0 C2 D:XCE202 1.7 26.5 1.0 C1 D:XCE202 2.8 26.6 1.0 C3 D:XCE202 2.8 25.1 1.0 H34 D:XCE202 3.1 29.8 0.0 CL6 D:XCE202 3.5 31.0 1.0 CG2 D:ILE119 3.6 28.3 1.0 CL7 D:XCE201 3.9 28.9 1.0 N5 D:XCE202 3.9 26.6 1.0 C4 D:XCE202 3.9 26.4 1.0 CB D:GLN117 4.0 29.0 1.0 CG D:GLN117 4.4 23.9 1.0 H35 D:XCE202 4.8 31.6 0.0 CB D:ILE119 5.0 27.9 1.0

A.L.Ramos, E.R.Goedken, K.E.Frank, M.A.Argiriadi, S.Bazzaz, Z.Bian, J.T.C.Brown, P.A.Centrella, H.Chen, J.S.Disch, P.L.Donner, D.B.Duignan, D.Gikunju, S.N.Greszler, M.Guie, S.Habeshian, H.E.Hartl, C.D.Hein, C.W.Hutchins, R.Jetson, A.D.Keefe, H.Khan, A.Olszewski, B.J.Ortiz Cardona, A.Osuma, S.Panchal, R.Phelan, W.Qiu, B.Shotwell, A.Shrestha, M.Srikumaran, Z.Su, C.C.Sun, A.K.Upadhyay, M.D.Wood, H.Wu, R.Zhang, Y.Zhang, G.Zhao, H.Zhu, M.P.Webster. Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of Dna-Encoded Chemical Library Hits to in Vivo Active Compounds J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.3C02397