Chlorine in PDB 6nad: Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt

The structure of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt, PDB code: 6nad was solved by J.Spurlino, C.Milligan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.37 / 2.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	96.742, 96.742, 127.711, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 23.4

The structure of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Chlorine atom in the Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt (pdb code 6nad). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt, PDB code: 6nad:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:87.4 occ:1.00 CL12 A:KHY601 0.0 87.4 1.0 C11 A:KHY601 1.7 79.4 1.0 H091 A:KHY601 2.7 83.8 1.0 C13 A:KHY601 2.8 79.6 1.0 C10 A:KHY601 2.8 68.7 1.0 H142 A:KHY601 2.8 0.1 1.0 C09 A:KHY601 3.1 69.9 1.0 C14 A:KHY601 3.1 86.8 1.0 N15 A:KHY601 3.3 89.6 1.0 CB A:CYS320 3.6 77.2 1.0 CB A:HIS323 3.7 74.5 1.0 CA A:CYS320 3.7 77.8 1.0 O A:CYS320 3.8 91.8 1.0 CD2 A:LEU324 3.9 83.5 1.0 CD1 A:LEU324 3.9 88.1 1.0 H162 A:KHY601 4.0 0.6 1.0 SG A:CYS320 4.0 79.7 1.0 C03 A:KHY601 4.0 74.6 1.0 C05 A:KHY601 4.0 66.7 1.0 H141 A:KHY601 4.1 0.1 1.0 C A:CYS320 4.2 82.2 1.0 H202 A:KHY601 4.2 0.6 1.0 C16 A:KHY601 4.3 95.5 1.0 C20 A:KHY601 4.4 96.3 1.0 H261 A:KHY601 4.4 0.3 1.0 CG A:HIS323 4.4 81.0 1.0 CE A:MET365 4.4 89.2 1.0 C08 A:KHY601 4.5 77.9 1.0 CG A:LEU324 4.5 84.7 1.0 CE1 A:PHE378 4.5 71.1 1.0 N04 A:KHY601 4.5 73.1 1.0 N A:LEU324 4.7 69.6 1.0 H192 A:KHY601 4.7 0.2 1.0 ND1 A:HIS323 4.8 88.3 1.0 CA A:HIS323 4.9 76.6 1.0 O26 A:KHY601 4.9 89.5 1.0 H161 A:KHY601 5.0 0.6 1.0 N A:CYS320 5.0 77.4 1.0

Chlorine binding site 2 out of 2 in the Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:91.2 occ:1.00 CL12 B:KHY601 0.0 91.2 1.0 C11 B:KHY601 1.7 87.5 1.0 H091 B:KHY601 2.7 94.5 1.0 C13 B:KHY601 2.7 87.5 1.0 C10 B:KHY601 2.8 80.4 1.0 H142 B:KHY601 2.8 0.6 1.0 C09 B:KHY601 3.1 78.8 1.0 C14 B:KHY601 3.1 96.4 1.0 N15 B:KHY601 3.3 99.9 1.0 O B:CYS320 3.5 76.0 1.0 CB B:CYS320 3.7 80.4 1.0 CB B:HIS323 3.8 66.8 1.0 H162 B:KHY601 3.8 0.1 1.0 CA B:CYS320 3.9 81.6 1.0 CD2 B:LEU324 4.0 88.5 1.0 C03 B:KHY601 4.0 80.8 1.0 C05 B:KHY601 4.1 79.6 1.0 H141 B:KHY601 4.1 0.6 1.0 SG B:CYS320 4.1 89.5 1.0 CG B:LEU324 4.1 86.0 1.0 C16 B:KHY601 4.1 0.9 1.0 C B:CYS320 4.2 72.3 1.0 H202 B:KHY601 4.4 0.9 1.0 C20 B:KHY601 4.4 0.9 1.0 CG B:HIS323 4.5 78.3 1.0 C08 B:KHY601 4.5 78.0 1.0 CE1 B:PHE378 4.5 62.6 1.0 N04 B:KHY601 4.6 77.5 1.0 H261 B:KHY601 4.6 0.2 1.0 H192 B:KHY601 4.6 0.9 1.0 N B:LEU324 4.8 77.8 1.0 CD2 B:HIS323 4.8 82.9 1.0 CD1 B:LEU324 4.8 87.2 1.0 H161 B:KHY601 4.9 0.1 1.0 H181 B:KHY601 4.9 0.9 1.0 CA B:HIS323 4.9 73.8 1.0 C19 B:KHY601 5.0 0.4 1.0 O26 B:KHY601 5.0 89.3 1.0 C B:HIS323 5.0 79.4 1.0

V.M.Tanis, H.Venkatesan, M.D.Cummings, M.Albers, J.Kent Barbay, K.Herman, D.A.Kummer, C.Milligan, M.I.Nelen, R.Nishimura, T.Schlueter, B.Scott, J.Spurlino, R.Wolin, C.Woods, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. 3-Substituted Quinolines As Ror Gamma T Inverse Agonists. Bioorg.Med.Chem.Lett. V. 29 1463 2019.
ISSN: ESSN 1464-3405
PubMed: 31010722
DOI: 10.1016/J.BMCL.2019.04.021