Chlorine in PDB 8fb2: Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket

The structure of Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket, PDB code: 8fb2 was solved by F.F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.53 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.6, 97.68, 56.81, 90, 91.43, 90
R / Rfree (%)	17.9 / 23

The structure of Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket (pdb code 8fb2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket, PDB code: 8fb2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4002 b:52.5 occ:1.00 CL1 A:XNX4002 0.0 52.5 1.0 C14 A:XNX4002 1.7 49.1 1.0 C13 A:XNX4002 2.7 44.8 1.0 C9 A:XNX4002 2.7 44.4 1.0 C8 A:XNX4002 3.1 41.9 1.0 O1 A:XNX4002 3.3 40.4 1.0 OE1 A:GLN484 3.4 69.9 1.0 CE1 A:PHE506 3.5 68.3 1.0 CD A:GLN484 3.7 69.6 1.0 CG A:GLN484 3.9 51.3 1.0 CZ A:PHE506 3.9 66.0 1.0 C12 A:XNX4002 4.0 39.5 1.0 CB A:LEU483 4.0 30.3 1.0 N2 A:XNX4002 4.0 39.0 1.0 C10 A:XNX4002 4.0 40.3 1.0 C A:LEU483 4.1 35.5 1.0 N A:GLN484 4.2 32.0 1.0 O A:LEU483 4.2 33.7 1.0 CA A:GLN484 4.3 32.3 1.0 NE2 A:GLN484 4.4 55.3 1.0 CD1 A:PHE506 4.5 67.2 1.0 N1 A:XNX4002 4.5 33.6 1.0 C11 A:XNX4002 4.5 38.8 1.0 CB A:GLN487 4.6 37.9 1.0 CB A:GLN484 4.7 33.7 1.0 CA A:LEU483 4.7 29.8 1.0 CG A:GLN487 4.9 30.6 1.0 O A:VAL480 4.9 37.4 1.0 C3 A:XNX4002 5.0 34.4 1.0

Chlorine binding site 2 out of 4 in the Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4002 b:41.3 occ:1.00 CL2 A:XNX4002 0.0 41.3 1.0 C10 A:XNX4002 1.7 40.3 1.0 C11 A:XNX4002 2.7 38.8 1.0 C9 A:XNX4002 2.7 44.4 1.0 C8 A:XNX4002 3.1 41.9 1.0 N1 A:XNX4002 3.3 33.6 1.0 N2 A:XNX4002 3.3 39.0 1.0 C A:LEU324 3.5 34.9 1.0 O A:LEU324 3.5 32.5 1.0 CB A:LEU324 3.6 32.2 1.0 N A:THR325 3.6 32.9 1.0 CG1 A:ILE328 3.8 29.9 1.0 CE A:MET358 3.8 35.1 1.0 O1 A:XNX4002 3.8 40.4 1.0 CA A:THR325 3.9 32.6 1.0 OG1 A:THR325 3.9 44.0 1.0 C12 A:XNX4002 4.0 39.5 1.0 C14 A:XNX4002 4.0 49.1 1.0 CA A:LEU324 4.2 32.8 1.0 C7 A:XNX4002 4.2 34.8 1.0 C3 A:XNX4002 4.3 34.4 1.0 C13 A:XNX4002 4.5 44.8 1.0 C20 A:XNX4002 4.6 24.5 1.0 CB A:THR325 4.6 38.5 1.0 CB A:ILE328 4.6 30.8 1.0 O A:ALA321 4.7 36.7 1.0 CD1 A:LEU483 4.8 35.1 1.0 C4 A:XNX4002 4.8 32.8 1.0 CD1 A:ILE328 4.8 29.7 1.0 CG A:LEU324 4.9 35.6 1.0 C15 A:XNX4002 4.9 32.8 1.0

Chlorine binding site 3 out of 4 in the Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4001 b:52.3 occ:1.00 CL1 B:XNX4001 0.0 52.3 1.0 C14 B:XNX4001 1.7 44.8 1.0 C13 B:XNX4001 2.7 42.3 1.0 C9 B:XNX4001 2.7 40.9 1.0 C8 B:XNX4001 3.1 39.8 1.0 O1 B:XNX4001 3.2 39.2 1.0 CG B:GLN484 3.4 55.3 1.0 CE1 B:PHE506 3.5 64.2 1.0 CZ B:PHE506 3.8 62.4 1.0 N2 B:XNX4001 3.9 36.2 1.0 CB B:LEU483 4.0 36.5 1.0 N B:GLN484 4.0 38.8 1.0 C12 B:XNX4001 4.0 44.0 1.0 C10 B:XNX4001 4.0 43.1 1.0 C B:LEU483 4.1 40.6 1.0 CA B:GLN484 4.1 39.9 1.0 O B:LEU483 4.3 40.8 1.0 N1 B:XNX4001 4.4 35.4 1.0 CB B:GLN484 4.4 41.3 1.0 CD B:GLN484 4.5 83.8 1.0 CD1 B:PHE506 4.5 63.4 1.0 C11 B:XNX4001 4.5 43.5 1.0 NE2 B:GLN484 4.5 78.4 1.0 O B:VAL480 4.6 43.5 1.0 CA B:LEU483 4.7 36.6 1.0 CG1 B:VAL480 4.8 36.4 1.0 CB B:GLN487 4.8 40.2 1.0 C3 B:XNX4001 4.8 32.6 1.0 CE2 B:PHE506 5.0 63.8 1.0

Chlorine binding site 4 out of 4 in the Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Retenoid-Related Orphan Receptor-Gamma (RORC2) Ligand-Binding Domain in Complex with Compound 8 Andindazole Acid Bound in H12- Pocket within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4001 b:40.4 occ:1.00 CL2 B:XNX4001 0.0 40.4 1.0 C10 B:XNX4001 1.7 43.1 1.0 C11 B:XNX4001 2.7 43.5 1.0 C9 B:XNX4001 2.7 40.9 1.0 C8 B:XNX4001 3.1 39.8 1.0 N1 B:XNX4001 3.3 35.4 1.0 N2 B:XNX4001 3.4 36.2 1.0 C B:LEU324 3.6 38.7 1.0 O B:LEU324 3.6 41.2 1.0 CB B:LEU324 3.6 32.9 1.0 N B:THR325 3.7 33.3 1.0 CG1 B:ILE328 3.8 30.6 1.0 CE B:MET358 3.9 36.4 1.0 O1 B:XNX4001 3.9 39.2 1.0 CA B:THR325 3.9 33.8 1.0 OG1 B:THR325 3.9 43.0 1.0 C12 B:XNX4001 4.0 44.0 1.0 C14 B:XNX4001 4.0 44.8 1.0 C7 B:XNX4001 4.2 34.7 1.0 CA B:LEU324 4.2 32.5 1.0 C3 B:XNX4001 4.4 32.6 1.0 C13 B:XNX4001 4.5 42.3 1.0 C16 B:XNX4001 4.5 33.5 1.0 CB B:THR325 4.6 38.7 1.0 CD1 B:LEU483 4.7 41.4 1.0 CB B:ILE328 4.7 32.3 1.0 O B:ALA321 4.7 41.9 1.0 C4 B:XNX4001 4.8 33.6 1.0 CG B:LEU324 4.9 39.0 1.0 CD1 B:ILE328 4.9 30.4 1.0 C15 B:XNX4001 4.9 34.2 1.0

M.E.Schnute, J.I.Trujillo, K.L.Lee, R.Unwalla, F.F.Vajdos, B.Kauppi, P.Nuhant, A.C.Flick, K.K.Crouse, Y.Zhao, A.Samuel, V.Lombardo, A.P.Taylor, A.L.Brault, J.D.Knafels, M.L.Vazquez, G.Berstein. Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists. Acs Med.Chem.Lett. V. 14 191 2023.
ISSN: ISSN 1948-5875
PubMed: 36793423
DOI: 10.1021/ACSMEDCHEMLETT.2C00500