Fluorine 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:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt, PDB code: 6vsw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F501 b:0.0 occ:1.00 F22 A:RG7501 0.0 0.0 1.0 C21 A:RG7501 1.3 0.7 1.0 H211 A:RG7501 1.9 0.7 1.0 C23 A:RG7501 2.3 0.7 1.0 C20 A:RG7501 2.3 0.8 1.0 H232 A:RG7501 2.5 0.2 1.0 H202 A:RG7501 2.5 0.5 1.0 H231 A:RG7501 2.5 0.2 1.0 H201 A:RG7501 2.5 0.5 1.0 C24 A:RG7501 3.6 0.6 1.0 CE2 A:PHE401 3.6 0.5 1.0 C19 A:RG7501 3.6 0.2 1.0 CE2 A:PHE388 3.7 98.6 1.0 H242 A:RG7501 3.9 0.1 1.0 H191 A:RG7501 4.0 0.2 1.0 CZ A:PHE401 4.0 0.7 1.0 CD2 A:PHE388 4.1 97.0 1.0 CZ A:PHE388 4.1 93.3 1.0 N18 A:RG7501 4.1 0.3 1.0 H241 A:RG7501 4.3 0.1 1.0 CG1 A:VAL376 4.3 81.0 1.0 F40 A:RG7501 4.3 0.6 1.0 H192 A:RG7501 4.4 0.2 1.0 CD1 A:ILE400 4.4 0.1 1.0 CD2 A:PHE401 4.5 0.9 1.0 CG2 A:ILE397 4.7 0.7 1.0 CE1 A:PHE388 4.7 88.3 1.0 CG A:PHE388 4.7 92.1 1.0 CB A:ILE400 5.0 97.0 1.0

Fluorine binding site 2 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F501 b:0.2 occ:1.00 F38 A:RG7501 0.0 0.2 1.0 C37 A:RG7501 1.3 0.1 1.0 F39 A:RG7501 2.2 0.1 1.0 F40 A:RG7501 2.2 0.6 1.0 C02 A:RG7501 2.3 0.9 1.0 H012 A:RG7501 2.5 0.5 1.0 H013 A:RG7501 2.6 0.5 1.0 C01 A:RG7501 2.6 0.2 1.0 H021 A:RG7501 2.7 0.7 1.0 CD1 A:ILE397 3.0 0.3 1.0 CD1 A:LEU391 3.3 73.1 1.0 N03 A:RG7501 3.5 0.5 1.0 H011 A:RG7501 3.6 0.5 1.0 H031 A:RG7501 3.8 0.1 1.0 CG1 A:ILE397 4.3 0.8 1.0 H211 A:RG7501 4.6 0.7 1.0 CD1 A:ILE400 4.6 0.1 1.0 CG A:LEU391 4.7 83.5 1.0 S04 A:RG7501 4.8 0.7 1.0 CB A:CYS393 4.9 0.2 1.0 O06 A:RG7501 4.9 0.0 1.0 CH2 A:TRP317 5.0 0.8 1.0 ND1 A:HIS479 5.0 0.0 1.0

Fluorine binding site 3 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F501 b:0.1 occ:1.00 F39 A:RG7501 0.0 0.1 1.0 C37 A:RG7501 1.3 0.1 1.0 F38 A:RG7501 2.2 0.2 1.0 F40 A:RG7501 2.2 0.6 1.0 C02 A:RG7501 2.3 0.9 1.0 H012 A:RG7501 2.6 0.5 1.0 N03 A:RG7501 2.6 0.5 1.0 H031 A:RG7501 2.6 0.1 1.0 CD1 A:ILE400 2.9 0.1 1.0 C01 A:RG7501 3.0 0.2 1.0 ND1 A:HIS479 3.0 0.0 1.0 H021 A:RG7501 3.1 0.7 1.0 CE1 A:HIS479 3.1 1.0 1.0 H013 A:RG7501 3.6 0.5 1.0 H011 A:RG7501 3.7 0.5 1.0 CD1 A:ILE397 3.9 0.3 1.0 CG1 A:ILE400 4.1 0.7 1.0 O A:LEU396 4.1 0.6 1.0 CB A:LEU396 4.2 0.7 1.0 S04 A:RG7501 4.2 0.7 1.0 C A:LEU396 4.3 0.1 1.0 CG A:HIS479 4.3 96.9 1.0 NE2 A:HIS479 4.5 0.7 1.0 N A:ILE397 4.5 0.3 1.0 CA A:ILE397 4.6 0.5 1.0 H211 A:RG7501 4.6 0.7 1.0 CD2 A:LEU396 4.8 0.9 1.0 CL36 A:RG7501 4.9 0.5 1.0 CG A:LEU396 4.9 0.7 1.0 O06 A:RG7501 4.9 0.0 1.0 CA A:LEU396 4.9 0.4 1.0 CG1 A:ILE397 4.9 0.8 1.0

Fluorine binding site 4 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F501 b:0.6 occ:1.00 F40 A:RG7501 0.0 0.6 1.0 C37 A:RG7501 1.3 0.1 1.0 F39 A:RG7501 2.2 0.1 1.0 F38 A:RG7501 2.2 0.2 1.0 C02 A:RG7501 2.3 0.9 1.0 H021 A:RG7501 2.4 0.7 1.0 H211 A:RG7501 2.7 0.7 1.0 N03 A:RG7501 2.9 0.5 1.0 CD1 A:ILE400 3.2 0.1 1.0 H031 A:RG7501 3.6 0.1 1.0 C01 A:RG7501 3.6 0.2 1.0 H191 A:RG7501 3.6 0.2 1.0 C21 A:RG7501 3.7 0.7 1.0 H242 A:RG7501 3.7 0.1 1.0 H012 A:RG7501 3.8 0.5 1.0 CD1 A:ILE397 3.8 0.3 1.0 H013 A:RG7501 3.9 0.5 1.0 S04 A:RG7501 4.1 0.7 1.0 C07 A:RG7501 4.2 0.1 1.0 H201 A:RG7501 4.2 0.5 1.0 C20 A:RG7501 4.3 0.8 1.0 F22 A:RG7501 4.3 0.0 1.0 C19 A:RG7501 4.3 0.2 1.0 H011 A:RG7501 4.4 0.5 1.0 C24 A:RG7501 4.5 0.6 1.0 C35 A:RG7501 4.5 0.8 1.0 C23 A:RG7501 4.5 0.7 1.0 H232 A:RG7501 4.5 0.2 1.0 C08 A:RG7501 4.6 0.7 1.0 O06 A:RG7501 4.6 0.0 1.0 CG1 A:ILE400 4.7 0.7 1.0 CL36 A:RG7501 4.7 0.5 1.0 CD1 A:LEU391 4.8 73.1 1.0 ND1 A:HIS479 4.8 0.0 1.0 H081 A:RG7501 4.8 0.2 1.0 N18 A:RG7501 4.8 0.3 1.0 CE1 A:HIS479 5.0 1.0 1.0

Fluorine binding site 5 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 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:F501 b:0.7 occ:1.00 F22 B:RG7501 0.0 0.7 1.0 C21 B:RG7501 1.3 0.9 1.0 H211 B:RG7501 1.9 0.3 1.0 C23 B:RG7501 2.3 0.6 1.0 C20 B:RG7501 2.3 0.5 1.0 H232 B:RG7501 2.5 0.6 1.0 H201 B:RG7501 2.5 0.2 1.0 H202 B:RG7501 2.5 0.2 1.0 H231 B:RG7501 2.6 0.6 1.0 C24 B:RG7501 3.6 0.2 1.0 C19 B:RG7501 3.7 0.0 1.0 CE1 B:PHE401 3.8 93.2 1.0 H241 B:RG7501 3.9 0.1 1.0 H191 B:RG7501 4.1 0.4 1.0 CE2 B:PHE388 4.1 96.0 1.0 N18 B:RG7501 4.1 0.5 1.0 CG2 B:ILE397 4.2 0.8 1.0 H242 B:RG7501 4.3 0.1 1.0 H192 B:RG7501 4.3 0.4 1.0 CD2 B:PHE388 4.4 96.1 1.0 CZ B:PHE388 4.4 91.6 1.0 F38 B:RG7501 4.4 0.8 1.0 CD1 B:ILE400 4.4 0.3 1.0 CD1 B:PHE401 4.5 93.4 1.0 CG1 B:ILE397 4.6 0.3 1.0 CZ B:PHE401 4.6 95.3 1.0 CG2 B:ILE400 4.6 0.0 1.0 F39 B:RG7501 4.6 0.6 1.0 CB B:ILE400 4.7 0.1 1.0 H021 B:RG7501 4.8 0.5 1.0 CB B:ILE397 4.8 0.9 1.0 CG B:PHE388 4.8 92.3 1.0 CE1 B:PHE388 4.8 84.2 1.0 CG1 B:VAL376 4.9 93.6 1.0 CA B:ILE397 5.0 0.5 1.0

Fluorine binding site 6 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 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:F501 b:0.8 occ:1.00 F38 B:RG7501 0.0 0.8 1.0 C37 B:RG7501 1.3 0.5 1.0 F39 B:RG7501 2.2 0.6 1.0 F40 B:RG7501 2.2 0.6 1.0 C02 B:RG7501 2.3 0.4 1.0 H011 B:RG7501 2.4 0.9 1.0 H021 B:RG7501 2.6 0.5 1.0 C01 B:RG7501 2.8 0.6 1.0 H013 B:RG7501 3.2 0.9 1.0 CG1 B:ILE397 3.5 0.3 1.0 N03 B:RG7501 3.6 0.1 1.0 H211 B:RG7501 3.6 0.3 1.0 H012 B:RG7501 3.6 0.9 1.0 CD1 B:LEU391 3.6 79.2 1.0 H031 B:RG7501 3.8 0.4 1.0 CD1 B:ILE397 4.1 0.6 1.0 C21 B:RG7501 4.3 0.9 1.0 H232 B:RG7501 4.4 0.6 1.0 F22 B:RG7501 4.4 0.7 1.0 H241 B:RG7501 4.6 0.1 1.0 CD1 B:ILE400 4.7 0.3 1.0 CB B:ILE397 4.8 0.9 1.0 C23 B:RG7501 4.8 0.6 1.0 CA B:ILE397 4.9 0.5 1.0 S04 B:RG7501 4.9 0.2 1.0

Fluorine binding site 7 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 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:F501 b:0.6 occ:1.00 F39 B:RG7501 0.0 0.6 1.0 C37 B:RG7501 1.3 0.5 1.0 F38 B:RG7501 2.2 0.8 1.0 F40 B:RG7501 2.2 0.6 1.0 C02 B:RG7501 2.3 0.4 1.0 H031 B:RG7501 2.4 0.4 1.0 H021 B:RG7501 2.5 0.5 1.0 N03 B:RG7501 2.8 0.1 1.0 CD1 B:ILE400 2.9 0.3 1.0 C01 B:RG7501 3.6 0.6 1.0 H011 B:RG7501 3.8 0.9 1.0 CG1 B:ILE400 3.8 0.1 1.0 H211 B:RG7501 3.9 0.3 1.0 H013 B:RG7501 4.0 0.9 1.0 CG1 B:ILE397 4.1 0.3 1.0 N B:ILE397 4.2 0.5 1.0 CA B:ILE397 4.2 0.5 1.0 CE1 B:HIS479 4.3 98.7 1.0 C B:LEU396 4.3 0.9 1.0 S04 B:RG7501 4.3 0.2 1.0 O B:LEU396 4.3 0.2 1.0 H012 B:RG7501 4.4 0.9 1.0 CB B:LEU396 4.4 92.4 1.0 ND1 B:HIS479 4.4 99.1 1.0 NE2 B:HIS479 4.4 97.7 1.0 CL36 B:RG7501 4.5 0.1 1.0 F22 B:RG7501 4.6 0.7 1.0 CD2 B:HIS479 4.7 96.9 1.0 CG B:HIS479 4.7 97.5 1.0 C21 B:RG7501 4.7 0.9 1.0 CB B:ILE397 4.8 0.9 1.0 C07 B:RG7501 4.8 0.5 1.0 C35 B:RG7501 4.9 0.9 1.0 CB B:ILE400 4.9 0.1 1.0

Fluorine binding site 8 out of 8 in the Optimization and Biological Evaluation of Thiazole-Bis-Amide Inverse Agonists of Rorgt


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 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:F501 b:0.6 occ:1.00 F40 B:RG7501 0.0 0.6 1.0 C37 B:RG7501 1.3 0.5 1.0 F39 B:RG7501 2.2 0.6 1.0 F38 B:RG7501 2.2 0.8 1.0 C02 B:RG7501 2.3 0.4 1.0 H013 B:RG7501 2.6 0.9 1.0 N03 B:RG7501 2.7 0.1 1.0 C01 B:RG7501 2.8 0.6 1.0 H031 B:RG7501 3.0 0.4 1.0 H011 B:RG7501 3.0 0.9 1.0 H021 B:RG7501 3.2 0.5 1.0 H012 B:RG7501 3.8 0.9 1.0 CH2 B:TRP317 4.1 0.2 1.0 CB B:LEU396 4.2 92.4 1.0 S04 B:RG7501 4.2 0.2 1.0 CD1 B:LEU396 4.4 93.2 1.0 CZ3 B:TRP317 4.4 0.6 1.0 CD1 B:LEU391 4.5 79.2 1.0 CG1 B:ILE397 4.6 0.3 1.0 O05 B:RG7501 4.6 0.6 1.0 CB B:CYS393 4.7 0.1 1.0 ND1 B:HIS479 4.8 99.1 1.0 CG B:LEU396 5.0 91.8 1.0 N B:ILE397 5.0 0.5 1.0 SG B:CYS393 5.0 0.3 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