Chlorine in PDB 6q7h: RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors

The structure of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q7h was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	105.232, 105.232, 119.506, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 24.9

The structure of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors (pdb code 6q7h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q7h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:55.2 occ:1.00 CL8 A:HL8501 0.0 55.2 1.0 C5 A:HL8501 1.8 48.3 1.0 C4 A:HL8501 2.7 46.4 1.0 C6 A:HL8501 2.8 48.5 1.0 N7 A:HL8501 2.9 45.6 1.0 C23 A:HL8501 3.1 51.6 1.0 N22 A:HL8501 3.2 50.1 1.0 C9 A:HL8501 3.3 45.1 1.0 C12 A:HL8501 3.5 45.5 1.0 CD2 A:LEU324 3.7 37.1 1.0 CG A:LEU324 3.7 36.8 1.0 C13 A:HL8501 3.8 45.2 1.0 C16 A:HL8501 4.0 45.2 1.0 C3 A:HL8501 4.0 45.3 1.0 N10 A:HL8501 4.0 44.9 1.0 C31 A:HL8501 4.0 43.9 1.0 CD1 A:LEU324 4.1 36.7 1.0 C1 A:HL8501 4.1 46.7 1.0 C11 A:HL8501 4.2 46.2 1.0 CB A:CYS320 4.2 35.8 1.0 SG A:CYS320 4.3 39.7 1.0 O A:CYS320 4.3 35.7 1.0 CA A:CYS320 4.5 36.2 1.0 C24 A:HL8501 4.6 53.1 1.0 C2 A:HL8501 4.6 45.4 1.0 O19 A:HL8501 4.6 46.1 1.0 C25 A:HL8501 4.7 51.9 1.0 CB A:HIS323 4.8 37.2 1.0 C A:CYS320 4.8 35.6 1.0 CE1 A:PHE378 4.9 35.1 1.0

Chlorine binding site 2 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:43.8 occ:1.00 CL4 A:HL8501 0.0 43.8 1.0 C3 A:HL8501 1.7 45.3 1.0 C4 A:HL8501 2.7 46.4 1.0 C2 A:HL8501 2.7 45.4 1.0 N7 A:HL8501 2.9 45.6 1.0 C12 A:HL8501 3.4 45.5 1.0 C9 A:HL8501 3.5 45.1 1.0 CG2 A:ILE400 3.8 37.8 1.0 C31 A:HL8501 3.8 43.9 1.0 CE1 A:PHE401 4.0 36.5 1.0 CD1 A:ILE400 4.0 38.5 1.0 C1 A:HL8501 4.0 46.7 1.0 C5 A:HL8501 4.0 48.3 1.0 C16 A:HL8501 4.1 45.2 1.0 C13 A:HL8501 4.1 45.2 1.0 CB A:ILE400 4.2 38.8 1.0 N10 A:HL8501 4.2 44.9 1.0 C11 A:HL8501 4.2 46.2 1.0 CG1 A:ILE397 4.2 40.6 1.0 CG2 A:ILE397 4.3 39.9 1.0 CD1 A:PHE401 4.3 37.6 1.0 CE1 A:PHE388 4.3 37.7 1.0 C6 A:HL8501 4.6 48.5 1.0 CD1 A:PHE388 4.6 38.1 1.0 CB A:ILE397 4.6 40.8 1.0 CA A:ILE397 4.7 40.9 1.0 O A:ILE397 4.7 40.6 1.0 CG1 A:ILE400 4.7 38.6 1.0 CZ A:PHE388 4.8 38.3 1.0 CE A:MET365 4.8 44.5 1.0

Chlorine binding site 3 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:51.1 occ:1.00 CL3 A:HL8501 0.0 51.1 1.0 C18 A:HL8501 1.8 47.5 1.0 O19 A:HL8501 2.7 46.1 1.0 C17 A:HL8501 2.7 45.5 1.0 O A:MET358 3.4 38.4 1.0 SD A:MET358 3.5 48.4 1.0 N A:LEU362 3.6 36.3 1.0 CB A:LEU362 3.7 37.6 1.0 C13 A:HL8501 3.8 45.2 1.0 CA A:LEU362 3.8 37.0 1.0 CG1 A:VAL361 3.8 34.5 1.0 C16 A:HL8501 3.9 45.2 1.0 CB A:VAL361 4.2 35.1 1.0 CE1 A:HIS479 4.3 59.2 1.0 C A:VAL361 4.3 35.8 1.0 CD2 A:LEU324 4.4 37.1 1.0 C A:MET358 4.4 38.5 1.0 ND1 A:HIS479 4.6 60.0 1.0 NE2 A:HIS479 4.7 58.3 1.0 CG A:LEU362 4.7 39.2 1.0 CD1 A:LEU362 4.7 41.0 1.0 CE A:MET358 4.8 48.1 1.0 CA A:MET358 4.8 39.0 1.0 CG A:MET358 4.8 43.1 1.0 CB A:MET358 4.8 39.5 1.0 CA A:VAL361 4.8 35.4 1.0 O A:VAL361 4.9 35.5 1.0

Chlorine binding site 4 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:57.9 occ:1.00 CL8 A:HL8502 0.0 57.9 1.0 C5 A:HL8502 1.8 50.2 1.0 C4 A:HL8502 2.7 46.3 1.0 C6 A:HL8502 2.8 51.0 1.0 N7 A:HL8502 2.9 43.2 1.0 C25 A:HL8502 3.1 55.5 1.0 N22 A:HL8502 3.3 54.0 1.0 C12 A:HL8502 3.5 43.0 1.0 C9 A:HL8502 3.6 42.0 1.0 O19 A:HL8502 3.8 42.3 1.0 C31 A:HL8502 3.8 42.4 1.0 C3 A:HL8502 4.0 45.3 1.0 C13 A:HL8502 4.1 41.2 1.0 C1 A:HL8502 4.1 48.5 1.0 N10 A:HL8502 4.3 42.0 1.0 C11 A:HL8502 4.3 42.9 1.0 C2 A:HL8502 4.6 46.1 1.0 C24 A:HL8502 4.6 57.3 1.0 C23 A:HL8502 4.7 55.2 1.0 CE A:LYS354 4.7 42.1 1.0 C18 A:HL8502 4.9 42.9 1.0

Chlorine binding site 5 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:43.1 occ:1.00 CL4 A:HL8502 0.0 43.1 1.0 C3 A:HL8502 1.8 45.3 1.0 C2 A:HL8502 2.7 46.1 1.0 C4 A:HL8502 2.7 46.3 1.0 N7 A:HL8502 2.9 43.2 1.0 C9 A:HL8502 3.4 42.0 1.0 C12 A:HL8502 3.4 43.0 1.0 CG2 A:ILE328 3.5 33.6 1.0 CG2 A:VAL332 3.6 32.6 1.0 CB A:ALA357 3.6 38.7 1.0 CB A:LEU353 3.8 36.6 1.0 O A:LEU353 3.8 37.5 1.0 C13 A:HL8502 3.8 41.2 1.0 C31 A:HL8502 3.9 42.4 1.0 CD2 A:LEU353 4.0 35.5 1.0 C1 A:HL8502 4.0 48.5 1.0 O19 A:HL8502 4.0 42.3 1.0 C A:LEU353 4.0 37.3 1.0 N10 A:HL8502 4.0 42.0 1.0 C5 A:HL8502 4.0 50.2 1.0 C11 A:HL8502 4.1 42.9 1.0 CA A:LEU353 4.4 36.8 1.0 CG A:LEU353 4.4 36.3 1.0 C6 A:HL8502 4.6 51.0 1.0 C16 A:HL8502 4.6 41.1 1.0 N A:LYS354 4.6 37.6 1.0 O A:ILE328 4.7 34.2 1.0 CD1 A:LEU353 4.8 36.4 1.0 C18 A:HL8502 4.9 42.9 1.0 CB A:ILE328 5.0 34.6 1.0

Chlorine binding site 6 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:45.1 occ:1.00 CL3 A:HL8502 0.0 45.1 1.0 C18 A:HL8502 1.8 42.9 1.0 O19 A:HL8502 2.7 42.3 1.0 C17 A:HL8502 2.7 41.3 1.0 C13 A:HL8502 3.7 41.2 1.0 CD1 A:ILE328 3.9 36.8 1.0 C16 A:HL8502 3.9 41.1 1.0 CA A:THR325 3.9 37.0 1.0 CG2 A:THR325 3.9 36.4 1.0 CG2 A:ILE328 4.0 33.6 1.0 OG1 A:THR325 4.2 37.3 1.0 CB A:ILE328 4.2 34.6 1.0 CB A:THR325 4.2 37.3 1.0 O A:HOH675 4.2 68.3 1.0 O A:THR325 4.4 36.9 1.0 CG1 A:ILE328 4.6 34.3 1.0 C A:THR325 4.7 36.9 1.0 O A:HOH680 4.7 62.4 1.0 N A:THR325 4.9 37.1 1.0 O A:HOH673 4.9 71.5 1.0

K.Hoegenauer, J.Kallen, E.Jimenez-Nunez, R.Strang, P.Ertl, N.G.Cooke, S.Hintermann, M.Voegtle, C.Betschart, D.J.J.Mckay, J.Wagner, J.Ottl, C.Beerli, A.Billich, J.Dawson, K.Kaupmann, M.Streiff, N.Gobeau, S.Harlfinger, R.Stringer, C.Guntermann. Structure-Based and Property-Driven Optimization of N-Aryl Imidazoles Towards Potent and Selective Oral Ror Gamma T Inhibitors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31729873
DOI: 10.1021/ACS.JMEDCHEM.9B01291