Chlorine in PDB 5w4v: Structure of Rorgt Bound to A Tertiary Alcohol

The structure of Structure of Rorgt Bound to A Tertiary Alcohol, PDB code: 5w4v was solved by J.Spurlino, U.Hars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.35 / 2.65
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	133.118, 133.118, 181.843, 90.00, 90.00, 120.00
R / Rfree (%)	34.3 / 38.4

The structure of Structure of Rorgt Bound to A Tertiary Alcohol also contains other interesting chemical elements:

Fluorine

(F)

18 atoms

The binding sites of Chlorine atom in the Structure of Rorgt Bound to A Tertiary Alcohol (pdb code 5w4v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Rorgt Bound to A Tertiary Alcohol, PDB code: 5w4v:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Structure of Rorgt Bound to A Tertiary Alcohol


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 Bound to A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:60.5 occ:1.00 CL A:9WA501 0.0 60.5 1.0 C8 A:9WA501 1.7 31.8 1.0 H6 A:9WA501 2.5 31.3 1.0 C9 A:9WA501 2.7 28.9 1.0 C7 A:9WA501 2.7 28.9 1.0 H102 A:9WA501 2.7 31.4 1.0 C6 A:9WA501 3.0 26.1 1.0 C10 A:9WA501 3.0 26.1 1.0 C11 A:9WA501 3.4 24.9 1.0 CD2 A:LEU324 3.5 12.0 1.0 CG A:LEU324 3.6 8.0 1.0 O A:CYS320 3.7 19.7 1.0 CB A:CYS320 3.8 16.1 1.0 CA A:CYS320 3.8 13.7 1.0 C1 A:9WA501 3.9 11.4 1.0 C2 A:9WA501 3.9 18.1 1.0 C16 A:9WA501 4.0 15.8 1.0 C12 A:9WA501 4.0 28.7 1.0 CE1 A:PHE378 4.0 22.7 1.0 H103 A:9WA501 4.1 31.4 1.0 CB A:HIS323 4.1 25.7 1.0 H16 A:9WA501 4.1 19.0 1.0 H12 A:9WA501 4.1 34.4 1.0 C A:CYS320 4.2 22.0 1.0 CD1 A:LEU324 4.3 17.3 1.0 C5 A:9WA501 4.3 18.7 1.0 SG A:CYS320 4.4 31.9 1.0 N A:9WA501 4.5 30.1 1.0 N A:LEU324 4.5 15.0 1.0 O1 A:9WA501 4.7 24.2 1.0 H241 A:9WA501 4.8 13.5 1.0 CB A:LEU324 4.8 12.3 1.0 CD1 A:PHE378 4.8 20.7 1.0 CZ A:PHE378 4.9 32.8 1.0 C15 A:9WA501 4.9 18.8 1.0 C13 A:9WA501 4.9 19.5 1.0 CG A:HIS323 5.0 31.5 1.0 C A:HIS323 5.0 21.4 1.0

Chlorine binding site 2 out of 6 in the Structure of Rorgt Bound to A Tertiary Alcohol


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 Bound to A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:27.1 occ:1.00 CL B:9WA501 0.0 27.1 1.0 C8 B:9WA501 1.7 30.4 1.0 H6 B:9WA501 2.5 15.7 1.0 H102 B:9WA501 2.6 26.4 1.0 C9 B:9WA501 2.7 26.8 1.0 C7 B:9WA501 2.7 21.4 1.0 C6 B:9WA501 3.0 13.1 1.0 C10 B:9WA501 3.0 22.0 1.0 C11 B:9WA501 3.5 20.6 1.0 CD2 B:LEU324 3.5 20.8 1.0 CG B:LEU324 3.7 18.9 1.0 O B:CYS320 3.7 21.5 1.0 H12 B:9WA501 3.8 35.1 1.0 C12 B:9WA501 3.9 29.2 1.0 CB B:HIS323 3.9 21.3 1.0 CB B:CYS320 3.9 21.4 1.0 CA B:CYS320 3.9 9.7 1.0 C1 B:9WA501 3.9 19.4 1.0 CE1 B:PHE378 3.9 33.1 1.0 C2 B:9WA501 4.0 19.7 1.0 H103 B:9WA501 4.0 26.4 1.0 C B:CYS320 4.2 14.9 1.0 C16 B:9WA501 4.2 20.8 1.0 C5 B:9WA501 4.4 19.1 1.0 N B:LEU324 4.4 28.2 1.0 N B:9WA501 4.5 22.0 1.0 H16 B:9WA501 4.5 24.9 1.0 SG B:CYS320 4.5 26.1 1.0 CD1 B:LEU324 4.5 21.9 1.0 O1 B:9WA501 4.7 16.1 1.0 CG B:HIS323 4.8 19.5 1.0 CZ B:PHE378 4.8 26.5 1.0 CD1 B:PHE378 4.8 19.9 1.0 H241 B:9WA501 4.8 18.8 1.0 CB B:LEU324 4.9 15.9 1.0 C13 B:9WA501 4.9 16.3 1.0 C B:HIS323 4.9 24.9 1.0 CA B:HIS323 4.9 22.9 1.0 CD2 B:HIS323 4.9 29.2 1.0 CA B:LEU324 5.0 26.2 1.0

Chlorine binding site 3 out of 6 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:28.4 occ:1.00 CL C:9WA501 0.0 28.4 1.0 C8 C:9WA501 1.7 29.3 1.0 H6 C:9WA501 2.5 33.1 1.0 C7 C:9WA501 2.7 24.6 1.0 C9 C:9WA501 2.7 24.1 1.0 H102 C:9WA501 2.7 36.3 1.0 C6 C:9WA501 2.9 27.6 1.0 C10 C:9WA501 3.0 30.3 1.0 H16 C:9WA501 3.4 45.8 1.0 C11 C:9WA501 3.4 43.1 1.0 CD2 C:LEU324 3.5 25.8 1.0 C16 C:9WA501 3.6 38.1 1.0 CG C:LEU324 3.8 21.1 1.0 CE1 C:PHE378 3.8 23.8 1.0 C1 C:9WA501 3.9 25.6 1.0 C2 C:9WA501 3.9 28.3 1.0 O C:CYS320 4.0 38.2 1.0 CB C:CYS320 4.0 31.0 1.0 CA C:CYS320 4.0 22.6 1.0 H103 C:9WA501 4.1 36.3 1.0 CB C:HIS323 4.2 29.0 1.0 C12 C:9WA501 4.3 43.3 1.0 C5 C:9WA501 4.3 27.3 1.0 SG C:CYS320 4.3 24.2 1.0 N C:9WA501 4.5 40.5 1.0 C C:CYS320 4.5 38.7 1.0 CD1 C:LEU324 4.5 28.7 1.0 C15 C:9WA501 4.5 29.9 1.0 CD1 C:PHE378 4.6 24.8 1.0 H12 C:9WA501 4.6 51.9 1.0 O1 C:9WA501 4.7 29.4 1.0 CZ C:PHE378 4.7 42.2 1.0 H241 C:9WA501 4.7 33.6 1.0 N C:LEU324 4.8 18.4 1.0

Chlorine binding site 4 out of 6 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:40.1 occ:1.00 CL D:9WA501 0.0 40.1 1.0 C8 D:9WA501 1.7 30.9 1.0 H6 D:9WA501 2.5 38.1 1.0 C9 D:9WA501 2.7 34.6 1.0 C7 D:9WA501 2.7 33.0 1.0 H102 D:9WA501 2.7 38.4 1.0 C6 D:9WA501 3.0 31.8 1.0 C10 D:9WA501 3.0 32.0 1.0 C11 D:9WA501 3.4 33.5 1.0 H16 D:9WA501 3.4 46.1 1.0 C16 D:9WA501 3.6 38.4 1.0 CD2 D:LEU324 3.7 36.1 1.0 CE1 D:PHE378 3.7 30.0 1.0 CB D:HIS323 3.8 32.0 1.0 O D:CYS320 3.9 31.9 1.0 C1 D:9WA501 3.9 31.5 1.0 C2 D:9WA501 4.0 31.9 1.0 CG D:LEU324 4.0 26.2 1.0 H103 D:9WA501 4.1 38.4 1.0 CA D:CYS320 4.2 30.3 1.0 C12 D:9WA501 4.3 38.9 1.0 C5 D:9WA501 4.3 24.3 1.0 CB D:CYS320 4.4 42.8 1.0 N D:9WA501 4.5 29.6 1.0 SG D:CYS320 4.5 44.5 1.0 C D:CYS320 4.5 34.2 1.0 CZ D:PHE378 4.5 33.1 1.0 C15 D:9WA501 4.5 29.2 1.0 CD1 D:PHE378 4.6 19.2 1.0 N D:LEU324 4.6 24.9 1.0 CG D:HIS323 4.6 23.8 1.0 H12 D:9WA501 4.6 46.7 1.0 H241 D:9WA501 4.7 35.6 1.0 O1 D:9WA501 4.7 28.7 1.0 CD2 D:HIS323 4.8 36.8 1.0 CD1 D:LEU324 4.9 25.0 1.0 CA D:HIS323 5.0 27.7 1.0 C D:HIS323 5.0 28.8 1.0

Chlorine binding site 5 out of 6 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl501 b:63.8 occ:1.00 CL E:9WA501 0.0 63.8 1.0 C8 E:9WA501 1.7 55.2 1.0 H6 E:9WA501 2.5 71.7 1.0 C9 E:9WA501 2.7 40.2 1.0 C7 E:9WA501 2.7 50.1 1.0 H102 E:9WA501 2.7 55.7 1.0 C6 E:9WA501 3.0 59.7 1.0 C10 E:9WA501 3.0 46.4 1.0 CD2 E:LEU324 3.1 29.4 1.0 CG E:LEU324 3.4 30.1 1.0 C11 E:9WA501 3.4 36.0 1.0 O E:CYS320 3.5 27.7 1.0 CB E:CYS320 3.7 22.8 1.0 H12 E:9WA501 3.8 50.0 1.0 CA E:CYS320 3.8 23.5 1.0 C12 E:9WA501 3.8 41.7 1.0 C1 E:9WA501 3.9 31.7 1.0 C2 E:9WA501 4.0 52.6 1.0 C E:CYS320 4.1 29.2 1.0 H103 E:9WA501 4.1 55.7 1.0 C16 E:9WA501 4.1 41.6 1.0 CD1 E:LEU324 4.1 28.8 1.0 CB E:HIS323 4.2 37.1 1.0 H16 E:9WA501 4.4 49.9 1.0 C5 E:9WA501 4.4 51.0 1.0 N E:LEU324 4.4 21.3 1.0 N E:9WA501 4.4 43.8 1.0 SG E:CYS320 4.5 28.1 1.0 CB E:LEU324 4.6 22.5 1.0 C13 E:9WA501 4.7 35.2 1.0 O1 E:9WA501 4.8 47.6 1.0 CA E:LEU324 4.9 25.3 1.0 H241 E:9WA501 5.0 59.4 1.0

Chlorine binding site 6 out of 6 in the Structure of Rorgt Bound to A Tertiary Alcohol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Rorgt Bound to A Tertiary Alcohol within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl501 b:31.6 occ:1.00 CL F:9WA501 0.0 31.6 1.0 C8 F:9WA501 1.7 47.4 1.0 H6 F:9WA501 2.5 32.3 1.0 H102 F:9WA501 2.7 47.6 1.0 C9 F:9WA501 2.7 31.7 1.0 C7 F:9WA501 2.7 29.2 1.0 C6 F:9WA501 3.0 26.9 1.0 C10 F:9WA501 3.0 39.6 1.0 CD2 F:LEU324 3.1 24.0 1.0 CG F:LEU324 3.4 30.7 1.0 C11 F:9WA501 3.4 31.8 1.0 O F:CYS320 3.6 30.8 1.0 CB F:CYS320 3.9 38.0 1.0 C1 F:9WA501 3.9 20.2 1.0 C12 F:9WA501 3.9 35.0 1.0 C2 F:9WA501 4.0 21.6 1.0 CB F:HIS323 4.0 25.9 1.0 CA F:CYS320 4.0 22.5 1.0 H12 F:9WA501 4.0 42.0 1.0 H103 F:9WA501 4.1 47.6 1.0 C16 F:9WA501 4.1 29.0 1.0 CE1 F:PHE378 4.1 44.1 1.0 CD1 F:LEU324 4.1 33.6 1.0 C F:CYS320 4.2 29.1 1.0 H16 F:9WA501 4.3 34.8 1.0 C5 F:9WA501 4.3 24.9 1.0 N F:LEU324 4.4 30.8 1.0 N F:9WA501 4.5 29.2 1.0 O1 F:9WA501 4.5 37.9 1.0 SG F:CYS320 4.6 34.2 1.0 CB F:LEU324 4.6 26.6 1.0 C F:HIS323 4.9 32.6 1.0 C13 F:9WA501 4.9 20.9 1.0 CA F:LEU324 4.9 29.6 1.0 CG F:HIS323 4.9 28.5 1.0 CZ F:PHE378 4.9 42.6 1.0 CA F:HIS323 5.0 30.9 1.0 CD1 F:PHE378 5.0 24.6 1.0

J.K.Barbay, M.D.Cummings, M.Abad, G.Castro, K.D.Kreutter, D.A.Kummer, U.Maharoof, C.Milligan, R.Nishimura, J.Pierce, C.Schalk-Hihi, J.Spurlino, V.M.Tanis, M.Urbanski, H.Venkatesan, A.Wang, C.Woods, R.Wolin, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. 6-Substituted Quinolines As Ror Gamma T Inverse Agonists. Bioorg. Med. Chem. Lett. V. 27 5277 2017.
ISSN: ESSN 1464-3405
PubMed: 29079472
DOI: 10.1016/J.BMCL.2017.10.027