Chlorine in PDB 5ufr: Structure of Rorgt Bound to

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

Resolution Low / High (Å)	47.72 / 2.07
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.089, 107.053, 124.122, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.4

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

Chlorine binding site 1 out of 2 in the Structure of Rorgt Bound to


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.2 occ:1.00 CL13 A:88J601 0.0 0.2 1.0 C12 A:88J601 1.7 77.6 1.0 H43 A:88J601 2.5 74.5 1.0 C14 A:88J601 2.7 59.5 1.0 C11 A:88J601 2.7 67.4 1.0 H44 A:88J601 2.8 74.0 1.0 C15 A:88J601 2.9 58.2 1.0 C16 A:88J601 2.9 61.6 1.0 C10 A:88J601 3.0 62.1 1.0 CD2 A:LEU324 3.4 70.0 1.0 CE A:MET365 3.7 86.5 1.0 CB A:HIS323 3.7 45.7 1.0 C20 A:88J601 3.9 59.7 1.0 C6 A:88J601 3.9 70.8 1.0 C4 A:88J601 3.9 61.9 1.0 C17 A:88J601 3.9 63.4 1.0 CG A:LEU324 4.0 66.5 1.0 O A:CYS320 4.0 57.3 1.0 H48 A:88J601 4.3 71.7 1.0 C9 A:88J601 4.3 64.5 1.0 N5 A:88J601 4.4 63.9 1.0 CE1 A:PHE378 4.4 68.1 1.0 H45 A:88J601 4.5 76.0 1.0 CB A:CYS320 4.5 61.2 1.0 N A:LEU324 4.5 60.3 1.0 CG A:HIS323 4.5 51.4 1.0 CA A:CYS320 4.6 59.6 1.0 C19 A:88J601 4.7 63.8 1.0 O22 A:88J601 4.7 59.0 1.0 C18 A:88J601 4.7 64.3 1.0 C A:CYS320 4.7 62.2 1.0 C A:HIS323 4.9 61.6 1.0 CD1 A:LEU324 4.9 67.2 1.0 SG A:CYS320 4.9 65.9 1.0 CA A:HIS323 4.9 52.9 1.0 H36 A:88J601 4.9 78.7 1.0 ND1 A:HIS323 5.0 62.0 1.0

Chlorine binding site 2 out of 2 in the Structure of Rorgt Bound to


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:72.1 occ:1.00 CL13 B:88J601 0.0 72.1 1.0 C12 B:88J601 1.7 63.5 1.0 H43 B:88J601 2.5 71.6 1.0 C14 B:88J601 2.7 56.4 1.0 C11 B:88J601 2.7 58.9 1.0 C15 B:88J601 2.9 61.7 1.0 C10 B:88J601 3.0 59.7 1.0 H44 B:88J601 3.0 79.1 1.0 C16 B:88J601 3.1 65.9 1.0 CE B:MET365 3.5 86.4 1.0 CB B:HIS323 3.8 57.2 1.0 C20 B:88J601 3.8 61.5 1.0 CG B:LEU324 3.8 60.9 1.0 CD2 B:LEU324 3.9 60.5 1.0 C6 B:88J601 3.9 56.7 1.0 C4 B:88J601 3.9 54.5 1.0 O B:CYS320 4.0 57.4 1.0 H49 B:88J601 4.1 76.1 1.0 C17 B:88J601 4.1 66.4 1.0 H48 B:88J601 4.2 73.8 1.0 C9 B:88J601 4.4 66.2 1.0 N5 B:88J601 4.4 57.1 1.0 CE2 B:PHE378 4.4 55.3 1.0 CD1 B:LEU324 4.5 61.1 1.0 CB B:CYS320 4.5 51.0 1.0 CA B:CYS320 4.5 52.1 1.0 N B:LEU324 4.5 50.3 1.0 CG B:HIS323 4.6 64.8 1.0 H45 B:88J601 4.6 79.6 1.0 SD B:MET365 4.6 91.2 1.0 C19 B:88J601 4.7 62.9 1.0 C B:CYS320 4.7 56.0 1.0 C18 B:88J601 4.8 58.7 1.0 C B:HIS323 4.8 52.8 1.0 O22 B:88J601 4.9 63.4 1.0 SG B:CYS320 4.9 55.5 1.0 CA B:HIS323 4.9 51.9 1.0 H36 B:88J601 5.0 73.5 1.0 CB B:LEU324 5.0 56.2 1.0

D.A.Kummer, M.D.Cummings, M.Abad, J.Barbay, G.Castro, R.Wolin, K.D.Kreutter, U.Maharoof, C.Milligan, R.Nishimura, J.Pierce, C.Schalk-Hihi, J.Spurlino, M.Urbanski, H.Venkatesan, A.Wang, C.Woods, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. Identification and Structure Activity Relationships of Quinoline Tertiary Alcohol Modulators of Ror Gamma T. Bioorg. Med. Chem. Lett. V. 27 2047 2017.
ISSN: ESSN 1464-3405
PubMed: 28318945
DOI: 10.1016/J.BMCL.2017.02.044