Chlorine in PDB 6vsw: Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt

The structure of Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt, PDB code: 6vsw 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)	43.41 / 3.20
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	100.261, 100.261, 124.585, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 23.1

The structure of Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt (pdb code 6vsw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt, PDB code: 6vsw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide 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 Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.4 occ:1.00 CL34 A:RG7501 0.0 0.4 1.0 C33 A:RG7501 1.7 0.8 1.0 C10 A:RG7501 2.7 0.8 1.0 C35 A:RG7501 2.7 0.8 1.0 C11 A:RG7501 3.0 0.8 1.0 H192 A:RG7501 3.0 0.2 1.0 CL36 A:RG7501 3.2 0.5 1.0 S12 A:RG7501 3.3 0.3 1.0 H191 A:RG7501 3.4 0.2 1.0 CG A:MET365 3.4 0.9 1.0 C19 A:RG7501 3.7 0.2 1.0 C09 A:RG7501 4.0 0.5 1.0 C07 A:RG7501 4.0 0.1 1.0 C15 A:RG7501 4.0 0.4 1.0 SD A:MET365 4.1 0.8 1.0 CD1 A:LEU362 4.2 0.6 1.0 H201 A:RG7501 4.2 0.5 1.0 CG1 A:VAL361 4.3 83.1 1.0 C08 A:RG7501 4.5 0.7 1.0 C20 A:RG7501 4.5 0.8 1.0 C13 A:RG7501 4.6 0.7 1.0 O A:VAL361 4.7 99.1 1.0 CA A:LEU362 4.7 0.0 1.0 N18 A:RG7501 4.7 0.3 1.0 CD1 A:LEU324 4.7 88.2 1.0 N14 A:RG7501 4.7 0.1 1.0 CB A:MET365 4.7 0.9 1.0 H091 A:RG7501 4.8 0.5 1.0 C A:VAL361 4.9 0.5 1.0 C16 A:RG7501 4.9 0.8 1.0 N A:LEU362 4.9 0.3 1.0 H202 A:RG7501 4.9 0.5 1.0

Chlorine binding site 2 out of 4 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide 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 Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.5 occ:1.00 CL36 A:RG7501 0.0 0.5 1.0 C35 A:RG7501 1.7 0.8 1.0 C07 A:RG7501 2.7 0.1 1.0 C33 A:RG7501 2.7 0.8 1.0 S04 A:RG7501 3.1 0.7 1.0 O05 A:RG7501 3.1 0.3 1.0 CL34 A:RG7501 3.2 0.4 1.0 N03 A:RG7501 3.3 0.5 1.0 H031 A:RG7501 3.5 0.1 1.0 C08 A:RG7501 4.0 0.7 1.0 C10 A:RG7501 4.0 0.8 1.0 H191 A:RG7501 4.1 0.2 1.0 CD1 A:LEU362 4.2 0.6 1.0 ND1 A:HIS479 4.4 0.0 1.0 CD1 A:ILE400 4.5 0.1 1.0 CG A:HIS479 4.5 96.9 1.0 C02 A:RG7501 4.5 0.9 1.0 C09 A:RG7501 4.5 0.5 1.0 O06 A:RG7501 4.5 0.0 1.0 CB A:HIS479 4.7 89.9 1.0 H021 A:RG7501 4.7 0.7 1.0 F40 A:RG7501 4.7 0.6 1.0 H081 A:RG7501 4.8 0.2 1.0 CE1 A:HIS479 4.8 1.0 1.0 F39 A:RG7501 4.9 0.1 1.0 H192 A:RG7501 4.9 0.2 1.0 C19 A:RG7501 4.9 0.2 1.0 C37 A:RG7501 5.0 0.1 1.0

Chlorine binding site 3 out of 4 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.5 occ:1.00 CL34 B:RG7501 0.0 0.5 1.0 C33 B:RG7501 1.7 0.5 1.0 C10 B:RG7501 2.7 0.7 1.0 C35 B:RG7501 2.7 0.9 1.0 H191 B:RG7501 2.9 0.4 1.0 C11 B:RG7501 3.0 0.4 1.0 CL36 B:RG7501 3.1 0.1 1.0 S12 B:RG7501 3.3 0.8 1.0 CD2 B:LEU362 3.8 0.3 1.0 C19 B:RG7501 3.8 0.0 1.0 H192 B:RG7501 4.0 0.4 1.0 C15 B:RG7501 4.0 0.2 1.0 H201 B:RG7501 4.0 0.2 1.0 C09 B:RG7501 4.0 0.1 1.0 C07 B:RG7501 4.0 0.5 1.0 CG B:MET365 4.2 0.3 1.0 SD B:MET365 4.4 0.0 1.0 CG1 B:VAL361 4.4 79.9 1.0 C20 B:RG7501 4.5 0.5 1.0 C08 B:RG7501 4.5 1.0 1.0 C13 B:RG7501 4.6 0.4 1.0 CB B:MET365 4.6 98.0 1.0 CD1 B:ILE400 4.7 0.3 1.0 N14 B:RG7501 4.7 0.7 1.0 N18 B:RG7501 4.7 0.5 1.0 H091 B:RG7501 4.8 0.1 1.0 C16 B:RG7501 4.8 0.7 1.0 CD1 B:LEU324 4.9 89.7 1.0 CA B:LEU362 5.0 98.1 1.0 O B:VAL361 5.0 97.2 1.0

Chlorine binding site 4 out of 4 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.1 occ:1.00 CL36 B:RG7501 0.0 0.1 1.0 C35 B:RG7501 1.7 0.9 1.0 C33 B:RG7501 2.7 0.5 1.0 C07 B:RG7501 2.7 0.5 1.0 H031 B:RG7501 2.9 0.4 1.0 O06 B:RG7501 3.0 0.2 1.0 CL34 B:RG7501 3.1 0.5 1.0 S04 B:RG7501 3.1 0.2 1.0 CD2 B:LEU362 3.3 0.3 1.0 CD1 B:ILE400 3.3 0.3 1.0 N03 B:RG7501 3.4 0.1 1.0 H021 B:RG7501 3.6 0.5 1.0 CD2 B:HIS479 3.8 96.9 1.0 C08 B:RG7501 4.0 1.0 1.0 C10 B:RG7501 4.0 0.7 1.0 C02 B:RG7501 4.0 0.4 1.0 CG B:HIS479 4.4 97.5 1.0 CG1 B:ILE400 4.4 0.1 1.0 F39 B:RG7501 4.5 0.6 1.0 C09 B:RG7501 4.5 0.1 1.0 O05 B:RG7501 4.5 0.6 1.0 NE2 B:HIS479 4.6 97.7 1.0 CG B:LEU362 4.6 0.6 1.0 H191 B:RG7501 4.6 0.4 1.0 CB B:HIS479 4.7 95.2 1.0 H081 B:RG7501 4.8 0.3 1.0 C37 B:RG7501 4.9 0.5 1.0

C.Gege, M.Albers, O.Kinzel, G.Kleymann, T.Schluter, C.Steeneck, T.Hoffmann, X.Xue, M.D.Cummings, J.Spurlino, C.Milligan, A.M.Fourie, J.P.Edwards, K.Leonard, K.Coe, B.Scott, D.Pippel, S.D.Goldberg. Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Ror Gamma T. Bioorg.Med.Chem.Lett. V. 30 27205 2020.
ISSN: ESSN 1464-3405
PubMed: 32336498
DOI: 10.1016/J.BMCL.2020.127205