Chlorine in PDB 6b31: Structure of Rorgt in Complex with A Novel Inverse Agonist 2

The structure of Structure of Rorgt in Complex with A Novel Inverse Agonist 2, PDB code: 6b31 was solved by R.J.Skene, I.Hoffman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.18
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	96.428, 96.428, 130.846, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 24.5

The binding sites of Chlorine atom in the Structure of Rorgt in Complex with A Novel Inverse Agonist 2 (pdb code 6b31). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Rorgt in Complex with A Novel Inverse Agonist 2, PDB code: 6b31:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rorgt in Complex with A Novel Inverse Agonist 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:74.1 occ:1.00 CL A:CFJ600 0.0 74.1 1.0 C24 A:CFJ600 1.8 73.2 1.0 C21 A:CFJ600 2.7 71.2 1.0 C26 A:CFJ600 2.8 70.5 1.0 C22 A:CFJ600 2.9 69.3 1.0 C5 A:CFJ600 3.4 66.0 1.0 N23 A:CFJ600 3.5 69.6 1.0 CE1 A:PHE378 3.5 69.0 1.0 C4 A:CFJ600 3.6 67.0 1.0 N3 A:CFJ600 3.7 67.1 1.0 C2 A:CFJ600 3.7 58.3 1.0 SG A:CYS320 3.7 93.8 1.0 CB A:CYS320 3.9 83.6 1.0 CA A:CYS320 4.1 76.9 1.0 C6 A:CFJ600 4.1 70.1 1.0 C20 A:CFJ600 4.1 72.3 1.0 CD1 A:PHE378 4.1 68.0 1.0 C18 A:CFJ600 4.1 74.0 1.0 C28 A:CFJ600 4.3 68.1 1.0 CB A:HIS323 4.3 81.4 1.0 O A:CYS320 4.3 81.8 1.0 CE2 A:PHE388 4.4 75.5 1.0 C34 A:CFJ600 4.5 70.7 1.0 CZ A:PHE378 4.5 72.3 1.0 C19 A:CFJ600 4.6 73.3 1.0 C A:CYS320 4.7 79.9 1.0 C7 A:CFJ600 4.8 70.8 1.0 CG A:HIS323 4.8 79.9 1.0 C27 A:CFJ600 4.8 68.5 1.0 CZ A:PHE388 4.8 80.4 1.0 O16 A:CFJ600 4.9 92.0 1.0 CD2 A:HIS323 5.0 81.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Rorgt in Complex with A Novel Inverse Agonist 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:79.2 occ:1.00 CL B:CFJ600 0.0 79.2 1.0 C24 B:CFJ600 1.7 77.4 1.0 C21 B:CFJ600 2.7 79.6 1.0 C26 B:CFJ600 2.7 79.0 1.0 C22 B:CFJ600 2.8 80.2 1.0 N23 B:CFJ600 3.3 77.6 1.0 CB B:CYS320 3.7 80.8 1.0 C5 B:CFJ600 3.7 66.8 1.0 C4 B:CFJ600 3.7 68.4 1.0 SG B:CYS320 3.7 91.9 1.0 N3 B:CFJ600 3.8 70.2 1.0 CA B:CYS320 3.8 81.3 1.0 CE1 B:PHE378 3.8 81.5 1.0 C2 B:CFJ600 3.9 60.6 1.0 C20 B:CFJ600 4.0 81.8 1.0 C18 B:CFJ600 4.0 85.4 1.0 CB B:HIS323 4.0 79.4 1.0 O B:CYS320 4.2 84.6 1.0 C6 B:CFJ600 4.3 69.7 1.0 CD1 B:PHE378 4.3 78.6 1.0 C28 B:CFJ600 4.3 67.9 1.0 C34 B:CFJ600 4.5 73.4 1.0 C B:CYS320 4.5 82.6 1.0 C19 B:CFJ600 4.5 85.9 1.0 CE2 B:PHE388 4.6 97.2 1.0 CG B:HIS323 4.6 80.8 1.0 CD2 B:HIS323 4.7 80.6 1.0 O16 B:CFJ600 4.8 97.6 1.0 C7 B:CFJ600 4.9 72.5 1.0 CZ B:PHE378 4.9 87.8 1.0 C27 B:CFJ600 4.9 66.5 1.0 N B:CYS320 5.0 80.8 1.0

Y.Fukase, A.Sato, Y.Tomata, A.Ochida, M.Kono, K.Yonemori, K.Koga, T.Okui, M.Yamasaki, Y.Fujitani, H.Nakagawa, R.Koyama, M.Nakayama, R.Skene, B.C.Sang, I.Hoffman, J.Shirai, S.Yamamoto. Identification of Novel Quinazolinedione Derivatives As Ror Gamma T Inverse Agonist. Bioorg. Med. Chem. V. 26 721 2018.
ISSN: ESSN 1464-3391
PubMed: 29342416
DOI: 10.1016/J.BMC.2017.12.039