Chlorine in PDB 5uhi: Structure of Rorgt Bound to

The structure of Structure of Rorgt Bound to, PDB code: 5uhi 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)	39.86 / 3.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.350, 104.323, 123.577, 90.00, 90.00, 90.00
R / Rfree (%)	25.7 / 31.8

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

Chlorine binding site 1 out of 4 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:0.3 occ:1.00 CL38 A:8A4601 0.0 0.3 1.0 C37 A:8A4601 1.7 0.6 1.0 C36 A:8A4601 2.7 0.6 1.0 C39 A:8A4601 2.7 0.8 1.0 CB A:ARG364 3.8 94.0 1.0 O A:ARG364 3.9 0.8 1.0 C35 A:8A4601 4.0 0.6 1.0 C40 A:8A4601 4.0 0.2 1.0 NE2 A:GLN286 4.1 0.3 1.0 C A:ARG364 4.1 0.8 1.0 O A:CYS285 4.1 0.5 1.0 CD A:GLN286 4.3 0.6 1.0 NH2 A:ARG367 4.3 0.4 1.0 NE A:ARG364 4.4 94.2 1.0 C34 A:8A4601 4.5 0.0 1.0 CG A:GLN286 4.5 0.4 1.0 N A:MET365 4.5 0.3 1.0 CA A:ARG364 4.6 95.7 1.0 OE1 A:GLN286 4.8 0.7 1.0 NE A:ARG367 4.8 0.7 1.0 CG A:ARG364 4.8 0.4 1.0 CA A:MET365 4.9 0.5 1.0 CB A:GLN286 4.9 0.6 1.0

Chlorine binding site 2 out of 4 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 A:Cl601 b:0.5 occ:1.00 CL12 A:8A4601 0.0 0.5 1.0 C11 A:8A4601 1.7 0.6 1.0 C10 A:8A4601 2.7 0.4 1.0 C13 A:8A4601 2.7 0.7 1.0 C9 A:8A4601 2.9 0.3 1.0 C14 A:8A4601 3.0 0.9 1.0 CD2 A:LEU324 3.4 0.4 1.0 C15 A:8A4601 3.5 0.7 1.0 CB A:HIS323 3.8 0.9 1.0 CE1 A:PHE378 3.9 0.5 1.0 C3 A:8A4601 3.9 0.3 1.0 C5 A:8A4601 4.0 0.1 1.0 C16 A:8A4601 4.0 0.8 1.0 O A:CYS320 4.1 0.1 1.0 CB A:CYS320 4.2 0.4 1.0 C20 A:8A4601 4.2 0.9 1.0 CA A:CYS320 4.2 0.8 1.0 C8 A:8A4601 4.3 0.9 1.0 SG A:CYS320 4.3 0.7 1.0 ND1 A:HIS323 4.4 0.9 1.0 N4 A:8A4601 4.5 0.7 1.0 CG A:HIS323 4.5 0.3 1.0 O27 A:8A4601 4.6 0.1 1.0 C A:CYS320 4.6 0.4 1.0 CD1 A:PHE378 4.7 0.7 1.0 CZ A:PHE378 4.7 0.3 1.0 CG A:LEU324 4.9 0.1 1.0 C17 A:8A4601 5.0 0.9 1.0 N A:LEU324 5.0 0.1 1.0

Chlorine binding site 3 out of 4 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 3 of Structure of Rorgt Bound to within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:0.6 occ:1.00 CL38 B:8A4601 0.0 0.6 1.0 C37 B:8A4601 1.7 0.6 1.0 C36 B:8A4601 2.7 0.1 1.0 C39 B:8A4601 2.7 0.2 1.0 OE1 B:GLN286 3.7 0.6 1.0 O B:ARG364 3.8 0.8 1.0 CB B:ARG364 3.8 0.8 1.0 O B:CYS285 3.9 0.5 1.0 NH1 B:ARG367 3.9 0.7 1.0 C35 B:8A4601 4.0 0.5 1.0 C40 B:8A4601 4.0 0.9 1.0 C B:ARG364 4.2 0.1 1.0 NE B:ARG364 4.5 0.6 1.0 C34 B:8A4601 4.5 1.0 1.0 CB B:GLN286 4.6 0.4 1.0 CA B:ARG364 4.6 0.9 1.0 CD B:GLN286 4.8 0.1 1.0 N B:MET365 4.8 0.2 1.0 CG B:ARG364 4.8 0.7 1.0 C B:CYS285 4.9 0.1 1.0 N B:LEU287 5.0 0.1 1.0

Chlorine binding site 4 out of 4 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 4 of Structure of Rorgt Bound to within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:0.0 occ:1.00 CL12 B:8A4601 0.0 0.0 1.0 C11 B:8A4601 1.7 0.2 1.0 C13 B:8A4601 2.7 0.2 1.0 C10 B:8A4601 2.7 0.9 1.0 C9 B:8A4601 2.9 0.4 1.0 C14 B:8A4601 3.0 0.6 1.0 C15 B:8A4601 3.5 0.8 1.0 CB B:HIS323 3.7 0.0 1.0 C20 B:8A4601 3.9 0.1 1.0 O B:CYS320 3.9 0.7 1.0 C3 B:8A4601 3.9 0.8 1.0 C5 B:8A4601 4.0 0.8 1.0 CD2 B:LEU324 4.0 0.0 1.0 CE1 B:PHE378 4.0 0.1 1.0 CB B:CYS320 4.2 0.1 1.0 CA B:CYS320 4.2 0.7 1.0 CG B:LEU324 4.2 0.0 1.0 C16 B:8A4601 4.3 0.8 1.0 C8 B:8A4601 4.3 0.8 1.0 ND1 B:HIS323 4.4 0.7 1.0 CG B:HIS323 4.4 0.6 1.0 SG B:CYS320 4.4 0.7 1.0 N4 B:8A4601 4.5 0.3 1.0 C B:CYS320 4.5 0.3 1.0 O27 B:8A4601 4.6 0.2 1.0 N B:LEU324 4.8 0.0 1.0 CD1 B:PHE378 4.8 0.5 1.0 CZ B:PHE378 4.8 0.3 1.0 C19 B:8A4601 4.9 0.7 1.0 CA B:HIS323 4.9 0.7 1.0 C B:HIS323 5.0 0.7 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