Chlorine in PDB 6q6m: RORCVAR2 (Rorgt, 264-499) in Complex with Compound 1: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors

The structure of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 1: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q6m was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.35
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.015, 102.015, 128.860, 90.00, 90.00, 120.00
R / Rfree (%)	24.7 / 27.1

The binding sites of Chlorine atom in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 1: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors (pdb code 6q6m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 1: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q6m:

Chlorine binding site 1 out of 1 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 1: 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 1: 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:37.4 occ:1.00 CL1 A:HJW501 0.0 37.4 1.0 C2 A:HJW501 1.8 37.5 1.0 C3 A:HJW501 2.7 37.0 1.0 C9 A:HJW501 2.8 37.2 1.0 N15 A:HJW501 2.9 37.6 1.0 C32 A:HJW501 3.4 38.0 1.0 C16 A:HJW501 3.6 40.3 1.0 CG2 A:ILE400 3.7 35.6 1.0 CE1 A:PHE401 3.8 37.7 1.0 C34 A:HJW501 3.8 39.8 1.0 C4 A:HJW501 4.1 37.5 1.0 C7 A:HJW501 4.1 37.3 1.0 C18 A:HJW501 4.1 40.6 1.0 S35 A:HJW501 4.1 41.3 1.0 CB A:ILE400 4.2 37.0 1.0 CD1 A:PHE401 4.2 37.3 1.0 O33 A:HJW501 4.2 37.4 1.0 SD A:MET365 4.2 40.3 1.0 CG2 A:ILE397 4.3 38.3 1.0 CD1 A:ILE400 4.3 38.0 1.0 CE A:MET365 4.3 37.6 1.0 CD1 A:ILE397 4.5 41.7 1.0 C5 A:HJW501 4.6 36.4 1.0 C40 A:HJW501 4.7 38.3 1.0 O A:ILE397 4.7 38.7 1.0 CE1 A:PHE388 4.8 31.5 1.0 CG1 A:ILE400 4.8 35.9 1.0 CZ A:PHE401 5.0 38.0 1.0 CA A:ILE397 5.0 39.1 1.0 C22 A:HJW501 5.0 42.7 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