Chlorine in PDB 6q7a: RORCVAR2 (Rorgt, 264-499) in Complex with Compound 4 at 2.2A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors

The structure of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 4 at 2.2A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q7a was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.89 / 2.20
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.201, 102.201, 129.582, 90.00, 90.00, 120.00
R / Rfree (%)	23.6 / 25.1

The binding sites of Chlorine atom in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 4 at 2.2A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors (pdb code 6q7a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 4 at 2.2A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q7a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 4 at 2.2A: 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 4 at 2.2A: 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:48.5 occ:1.00 CL1 A:HKZ501 0.0 48.5 1.0 C2 A:HKZ501 1.8 43.0 1.0 C9 A:HKZ501 2.7 43.4 1.0 C3 A:HKZ501 2.8 41.2 1.0 N12 A:HKZ501 3.0 39.7 1.0 CB A:CYS320 3.5 40.2 1.0 C13 A:HKZ501 3.6 40.2 1.0 CD2 A:HIS323 3.6 40.4 1.0 C16 A:HKZ501 3.6 39.5 1.0 O A:CYS320 3.8 40.5 1.0 CA A:CYS320 3.8 40.6 1.0 SG A:CYS320 3.8 39.6 1.0 CG A:HIS323 4.0 41.2 1.0 CG A:LEU324 4.0 40.2 1.0 C7 A:HKZ501 4.0 43.1 1.0 CB A:HIS323 4.0 40.7 1.0 C17 A:HKZ501 4.1 38.9 1.0 C4 A:HKZ501 4.1 41.8 1.0 C35 A:HKZ501 4.1 41.0 1.0 C41 A:HKZ501 4.1 41.3 1.0 C A:CYS320 4.2 40.8 1.0 CD2 A:LEU324 4.3 38.9 1.0 CD1 A:LEU324 4.3 39.3 1.0 N14 A:HKZ501 4.3 38.9 1.0 C15 A:HKZ501 4.4 40.0 1.0 NE2 A:HIS323 4.5 40.7 1.0 C5 A:HKZ501 4.6 42.6 1.0 CE1 A:PHE378 4.6 37.3 1.0 C33 A:HKZ501 4.8 43.0 1.0 ND1 A:HIS323 4.9 41.0 1.0 CD1 A:PHE378 5.0 37.5 1.0 N A:LEU324 5.0 40.0 1.0

Chlorine binding site 2 out of 2 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 4 at 2.2A: 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 4 at 2.2A: 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:44.3 occ:1.00 CL2 A:HKZ501 0.0 44.3 1.0 C4 A:HKZ501 1.8 41.8 1.0 C5 A:HKZ501 2.7 42.6 1.0 C3 A:HKZ501 2.7 41.2 1.0 N12 A:HKZ501 2.9 39.7 1.0 C13 A:HKZ501 3.5 40.2 1.0 C16 A:HKZ501 3.5 39.5 1.0 CG2 A:ILE400 3.6 34.3 1.0 CE1 A:PHE401 3.7 34.9 1.0 C17 A:HKZ501 3.9 38.9 1.0 CE A:MET365 3.9 39.8 1.0 C35 A:HKZ501 4.0 41.0 1.0 C41 A:HKZ501 4.0 41.3 1.0 SD A:MET365 4.0 40.6 1.0 C7 A:HKZ501 4.0 43.1 1.0 C2 A:HKZ501 4.1 43.0 1.0 CD1 A:PHE401 4.1 35.0 1.0 CB A:ILE400 4.1 35.1 1.0 N14 A:HKZ501 4.1 38.9 1.0 CD1 A:ILE400 4.2 34.6 1.0 C15 A:HKZ501 4.2 40.0 1.0 CG2 A:ILE397 4.2 36.7 1.0 C9 A:HKZ501 4.6 43.4 1.0 CE1 A:PHE388 4.7 35.0 1.0 CG1 A:ILE400 4.8 35.0 1.0 O A:ILE397 4.8 37.1 1.0 CG1 A:ILE397 4.8 37.0 1.0 CZ A:PHE401 4.9 34.8 1.0 CB A:ILE397 4.9 37.1 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