Chlorine in PDB 5w4r: Structure of Rorgt Bound to A Tertiary Alcohol

The structure of Structure of Rorgt Bound to A Tertiary Alcohol, PDB code: 5w4r was solved by J.Spurlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.12 / 3.00
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	97.361, 97.361, 128.218, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 24.5

The binding sites of Chlorine atom in the Structure of Rorgt Bound to A Tertiary Alcohol (pdb code 5w4r). 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 Bound to A Tertiary Alcohol, PDB code: 5w4r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:76.5 occ:0.30 CL A:9WD501 0.0 76.5 0.3 C09 A:9WD501 1.7 62.4 1.0 C10 A:9WD501 2.7 66.0 1.0 C08 A:9WD501 2.7 56.9 1.0 C07 A:9WD501 3.1 57.4 1.0 C11 A:9WD501 3.1 65.6 1.0 CE1 A:PHE378 3.5 60.6 1.0 CB A:CYS320 3.9 71.3 1.0 C12 A:9WD501 3.9 63.9 1.0 CB A:HIS323 4.0 62.6 1.0 CA A:CYS320 4.0 73.8 1.0 C02 A:9WD501 4.0 60.7 1.0 C03 A:9WD501 4.0 64.5 1.0 O A:CYS320 4.1 87.6 1.0 C13 A:9WD501 4.2 71.5 1.0 CD1 A:PHE378 4.2 57.3 1.0 SG A:CYS320 4.2 84.1 1.0 C06 A:9WD501 4.5 62.3 1.0 C A:CYS320 4.5 80.2 1.0 N01 A:9WD501 4.6 57.8 1.0 CD2 A:LEU324 4.6 72.8 1.0 CZ A:PHE378 4.6 73.8 1.0 CG A:HIS323 4.6 64.7 1.0 CD2 A:HIS323 4.7 70.9 1.0 C25 A:9WD501 4.8 82.2 1.0 CG A:LEU324 4.9 79.5 1.0 C17 A:9WD501 5.0 81.4 1.0

Chlorine binding site 2 out of 2 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:1.0 occ:1.00 CL B:9WD501 0.0 1.0 1.0 C09 B:9WD501 1.7 70.9 1.0 C10 B:9WD501 2.7 61.8 1.0 C08 B:9WD501 2.7 61.5 1.0 C07 B:9WD501 3.1 67.8 1.0 C11 B:9WD501 3.1 66.3 1.0 CE1 B:PHE378 3.7 60.8 1.0 C12 B:9WD501 3.9 71.8 1.0 C13 B:9WD501 4.0 77.5 1.0 CB B:HIS323 4.0 65.9 1.0 CB B:CYS320 4.0 64.6 1.0 C02 B:9WD501 4.0 72.1 1.0 C03 B:9WD501 4.0 56.1 1.0 CA B:CYS320 4.1 69.3 1.0 SG B:CYS320 4.2 80.9 1.0 CD1 B:PHE378 4.2 66.3 1.0 O B:CYS320 4.3 75.7 1.0 CD2 B:LEU324 4.4 78.8 1.0 C06 B:9WD501 4.5 63.2 1.0 N01 B:9WD501 4.6 59.0 1.0 CG B:HIS323 4.6 68.4 1.0 CG B:LEU324 4.6 81.0 1.0 CD2 B:HIS323 4.6 72.1 1.0 C B:CYS320 4.7 73.0 1.0 CZ B:PHE378 4.8 71.8 1.0 C25 B:9WD501 4.9 61.5 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