Fluorine in PDB 6cvh: Identification and Biological Evaluation of Thiazole-Based Inverse Agonists of Rorgt

The structure of Identification and Biological Evaluation of Thiazole-Based Inverse Agonists of Rorgt, PDB code: 6cvh 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)	40.00 / 3.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.378, 92.378, 141.898, 90.00, 90.00, 120.00
R / Rfree (%)	26 / 31

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

Fluorine binding site 1 out of 3 in the Identification and Biological Evaluation of Thiazole-Based 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 Identification and Biological Evaluation of Thiazole-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.8 occ:1.00 F39 A:FJG501 0.0 73.8 1.0 C38 A:FJG501 1.3 73.7 1.0 F41 A:FJG501 2.2 82.8 1.0 F40 A:FJG501 2.2 71.5 1.0 C02 A:FJG501 2.3 72.1 1.0 H012 A:FJG501 2.4 89.7 1.0 O05 A:FJG501 2.6 64.0 1.0 C01 A:FJG501 2.8 74.8 1.0 N03 A:FJG501 2.8 69.3 1.0 C04 A:FJG501 2.9 65.6 1.0 H021 A:FJG501 3.1 86.5 1.0 H011 A:FJG501 3.2 89.7 1.0 H031 A:FJG501 3.6 83.1 1.0 H013 A:FJG501 3.6 89.7 1.0 CB A:CYS320 4.1 63.8 1.0 CD2 A:LEU391 4.1 65.6 1.0 C06 A:FJG501 4.2 61.5 1.0 CE3 A:TRP317 4.3 85.7 1.0 CZ3 A:TRP317 4.3 83.8 1.0 H071 A:FJG501 4.3 68.3 1.0 SG A:CYS320 4.4 68.0 1.0 H231 A:FJG501 4.7 76.7 1.0 C07 A:FJG501 4.7 56.9 1.0

Fluorine binding site 2 out of 3 in the Identification and Biological Evaluation of Thiazole-Based 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 Identification and Biological Evaluation of Thiazole-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:71.5 occ:1.00 F40 A:FJG501 0.0 71.5 1.0 C38 A:FJG501 1.3 73.7 1.0 F41 A:FJG501 2.2 82.8 1.0 F39 A:FJG501 2.2 73.8 1.0 C02 A:FJG501 2.3 72.1 1.0 H021 A:FJG501 2.5 86.5 1.0 H011 A:FJG501 2.6 89.7 1.0 C01 A:FJG501 2.8 74.8 1.0 H012 A:FJG501 3.0 89.7 1.0 N03 A:FJG501 3.6 69.3 1.0 H013 A:FJG501 3.7 89.7 1.0 SG A:CYS393 3.9 0.1 1.0 H031 A:FJG501 4.1 83.1 1.0 CD2 A:LEU391 4.2 65.6 1.0 O05 A:FJG501 4.3 64.0 1.0 C04 A:FJG501 4.4 65.6 1.0 CD A:ARG482 5.0 86.5 1.0

Fluorine binding site 3 out of 3 in the Identification and Biological Evaluation of Thiazole-Based 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 Identification and Biological Evaluation of Thiazole-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:82.8 occ:1.00 F41 A:FJG501 0.0 82.8 1.0 C38 A:FJG501 1.3 73.7 1.0 F40 A:FJG501 2.2 71.5 1.0 F39 A:FJG501 2.2 73.8 1.0 C02 A:FJG501 2.3 72.1 1.0 H021 A:FJG501 2.5 86.5 1.0 N03 A:FJG501 2.7 69.3 1.0 H031 A:FJG501 3.0 83.1 1.0 C04 A:FJG501 3.6 65.6 1.0 C01 A:FJG501 3.6 74.8 1.0 H012 A:FJG501 3.8 89.7 1.0 H011 A:FJG501 3.9 89.7 1.0 O05 A:FJG501 3.9 64.0 1.0 H013 A:FJG501 4.3 89.7 1.0 SG A:CYS393 4.3 0.1 1.0 H231 A:FJG501 4.4 76.7 1.0 CG1 A:ILE397 4.6 0.4 1.0 C06 A:FJG501 4.6 61.5 1.0 CD2 A:LEU391 4.7 65.6 1.0 NE2 A:HIS479 4.7 79.2 1.0 H251 A:FJG501 4.7 79.6 1.0 CD1 A:LEU391 4.8 64.5 1.0 CD2 A:HIS479 4.9 79.2 1.0 CE1 A:HIS479 5.0 81.1 1.0

C.Gege, M.D.Cummings, M.Albers, O.Kinzel, G.Kleymann, T.Schluter, C.Steeneck, M.I.Nelen, C.Milligan, J.Spurlino, X.Xue, K.Leonard, J.P.Edwards, A.Fourie, S.D.Goldberg, T.Hoffmann. Identification and Biological Evaluation of Thiazole-Based Inverse Agonists of Ror Gamma T. Bioorg. Med. Chem. Lett. V. 28 1446 2018.
ISSN: ESSN 1464-3405
PubMed: 29631962
DOI: 10.1016/J.BMCL.2018.03.093