Fluorine in PDB 6nad: Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt

The structure of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt, PDB code: 6nad 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)	48.37 / 2.90
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	96.742, 96.742, 127.711, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 23.4

The structure of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt (pdb code 6nad). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt, PDB code: 6nad:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.9 occ:1.00 F22 A:KHY601 0.0 0.9 1.0 C21 A:KHY601 1.3 0.1 1.0 F24 A:KHY601 2.2 0.5 1.0 F23 A:KHY601 2.2 0.0 1.0 C18 A:KHY601 2.3 0.4 1.0 H171 A:KHY601 2.5 0.8 1.0 H181 A:KHY601 2.6 0.1 1.0 C17 A:KHY601 2.7 0.4 1.0 H172 A:KHY601 2.7 0.8 1.0 C19 A:KHY601 3.6 0.8 1.0 H191 A:KHY601 3.6 0.2 1.0 H192 A:KHY601 4.0 0.2 1.0 C16 A:KHY601 4.2 95.5 1.0 CG2 A:VAL480 4.4 1.0 1.0 CD2 A:LEU396 4.5 72.2 1.0 H161 A:KHY601 4.6 0.6 1.0 H162 A:KHY601 4.7 0.6 1.0 CE A:MET358 4.7 0.5 1.0 C20 A:KHY601 4.7 96.3 1.0 CZ3 A:TRP317 4.8 0.7 1.0 H201 A:KHY601 4.9 0.6 1.0 N15 A:KHY601 5.0 89.6 1.0 CH2 A:TRP317 5.0 0.0 1.0

Fluorine binding site 2 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.0 occ:1.00 F23 A:KHY601 0.0 0.0 1.0 C21 A:KHY601 1.4 0.1 1.0 F22 A:KHY601 2.2 0.9 1.0 F24 A:KHY601 2.2 0.5 1.0 C18 A:KHY601 2.4 0.4 1.0 H191 A:KHY601 2.4 0.2 1.0 H171 A:KHY601 2.5 0.8 1.0 C19 A:KHY601 2.9 0.8 1.0 C17 A:KHY601 2.9 0.4 1.0 H181 A:KHY601 3.2 0.1 1.0 CD2 A:LEU396 3.4 72.2 1.0 CD1 A:ILE400 3.5 74.2 1.0 H201 A:KHY601 3.6 0.6 1.0 H192 A:KHY601 3.6 0.2 1.0 H172 A:KHY601 3.6 0.8 1.0 CD1 A:LEU396 3.7 75.1 1.0 CG A:LEU396 3.7 77.9 1.0 C20 A:KHY601 3.8 96.3 1.0 C16 A:KHY601 4.0 95.5 1.0 H161 A:KHY601 4.1 0.6 1.0 N15 A:KHY601 4.6 89.6 1.0 H202 A:KHY601 4.6 0.6 1.0 CG1 A:ILE400 4.6 69.9 1.0 H162 A:KHY601 4.8 0.6 1.0

Fluorine binding site 3 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.5 occ:1.00 F24 A:KHY601 0.0 0.5 1.0 C21 A:KHY601 1.4 0.1 1.0 F22 A:KHY601 2.2 0.9 1.0 F23 A:KHY601 2.2 0.0 1.0 C18 A:KHY601 2.4 0.4 1.0 H191 A:KHY601 2.5 0.2 1.0 H181 A:KHY601 2.5 0.1 1.0 C19 A:KHY601 2.8 0.8 1.0 H192 A:KHY601 2.9 0.2 1.0 CE A:MET358 3.4 0.5 1.0 C17 A:KHY601 3.6 0.4 1.0 H171 A:KHY601 3.7 0.8 1.0 H172 A:KHY601 3.9 0.8 1.0 CD2 A:LEU362 4.1 90.0 1.0 C20 A:KHY601 4.3 96.3 1.0 CD1 A:ILE400 4.4 74.2 1.0 H201 A:KHY601 4.5 0.6 1.0 H202 A:KHY601 4.8 0.6 1.0 C16 A:KHY601 4.8 95.5 1.0 CG2 A:VAL480 4.9 1.0 1.0 CG A:LEU362 4.9 88.4 1.0 CD1 A:LEU362 5.0 90.5 1.0 SD A:MET358 5.0 0.6 1.0 N15 A:KHY601 5.0 89.6 1.0

Fluorine binding site 4 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 4 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:98.1 occ:1.00 F41 A:KHY601 0.0 98.1 1.0 C40 A:KHY601 1.4 97.0 1.0 F42 A:KHY601 2.2 0.6 1.0 F43 A:KHY601 2.2 0.6 1.0 C38 A:KHY601 2.4 84.2 1.0 H391 A:KHY601 2.8 88.5 1.0 C39 A:KHY601 2.9 73.7 1.0 CG A:MET365 3.1 84.7 1.0 O A:VAL361 3.3 77.2 1.0 N37 A:KHY601 3.4 85.0 1.0 CG1 A:VAL361 3.5 68.4 1.0 N A:MET365 3.6 81.4 1.0 CB A:ARG364 3.8 63.4 1.0 CA A:MET365 3.8 81.0 1.0 C A:ARG364 3.9 71.2 1.0 CB A:MET365 4.0 84.9 1.0 C A:VAL361 4.1 77.2 1.0 CE A:MET365 4.2 89.2 1.0 C34 A:KHY601 4.3 78.3 1.0 CA A:VAL361 4.3 75.0 1.0 O A:ARG364 4.4 75.3 1.0 CA A:ARG364 4.4 59.2 1.0 SD A:MET365 4.5 96.7 1.0 CB A:VAL361 4.5 76.1 1.0 C36 A:KHY601 4.5 80.0 1.0 CB A:ALA327 4.6 78.1 1.0 OE1 A:GLN286 4.8 96.8 1.0 C35 A:KHY601 4.9 79.3 1.0 CG A:ARG364 5.0 64.9 1.0 CD A:ARG364 5.0 67.4 1.0

Fluorine binding site 5 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 5 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.6 occ:1.00 F42 A:KHY601 0.0 0.6 1.0 C40 A:KHY601 1.3 97.0 1.0 F41 A:KHY601 2.2 98.1 1.0 F43 A:KHY601 2.2 0.6 1.0 C38 A:KHY601 2.3 84.2 1.0 N37 A:KHY601 2.6 85.0 1.0 CB A:ARG364 3.1 63.4 1.0 O A:ARG364 3.6 75.3 1.0 C39 A:KHY601 3.6 73.7 1.0 C A:ARG364 3.7 71.2 1.0 H391 A:KHY601 4.0 88.5 1.0 CD A:ARG364 4.0 67.4 1.0 CA A:ARG364 4.0 59.2 1.0 C36 A:KHY601 4.0 80.0 1.0 OE1 A:GLN286 4.1 96.8 1.0 CG A:ARG364 4.1 64.9 1.0 N A:MET365 4.1 81.4 1.0 CA A:MET365 4.5 81.0 1.0 H361 A:KHY601 4.5 95.9 1.0 NH1 A:ARG367 4.6 87.5 1.0 O A:CYS285 4.7 85.5 1.0 O A:VAL361 4.7 77.2 1.0 C34 A:KHY601 4.7 78.3 1.0 CD A:GLN286 4.9 93.7 1.0 CG A:MET365 4.9 84.7 1.0 C35 A:KHY601 4.9 79.3 1.0

Fluorine binding site 6 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 6 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.6 occ:1.00 F43 A:KHY601 0.0 0.6 1.0 C40 A:KHY601 1.4 97.0 1.0 F42 A:KHY601 2.2 0.6 1.0 F41 A:KHY601 2.2 98.1 1.0 C38 A:KHY601 2.4 84.2 1.0 OE1 A:GLN286 2.6 96.8 1.0 H391 A:KHY601 2.8 88.5 1.0 C39 A:KHY601 2.9 73.7 1.0 CB A:ALA327 3.4 78.1 1.0 N37 A:KHY601 3.4 85.0 1.0 CD A:GLN286 3.6 93.7 1.0 NE2 A:GLN286 4.1 82.7 1.0 CA A:ALA327 4.1 79.3 1.0 CG1 A:VAL361 4.2 68.4 1.0 C34 A:KHY601 4.3 78.3 1.0 CB A:ARG364 4.5 63.4 1.0 C36 A:KHY601 4.6 80.0 1.0 CD A:ARG364 4.6 67.4 1.0 CG A:GLN286 4.7 97.0 1.0 CB A:GLN286 4.7 95.6 1.0 C A:ALA327 4.9 86.7 1.0 C35 A:KHY601 4.9 79.3 1.0 O26 A:KHY601 5.0 89.5 1.0

Fluorine binding site 7 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 7 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:0.6 occ:1.00 F22 B:KHY601 0.0 0.6 1.0 C21 B:KHY601 1.3 0.3 1.0 F24 B:KHY601 2.2 0.8 1.0 F23 B:KHY601 2.2 0.7 1.0 C18 B:KHY601 2.3 0.9 1.0 H171 B:KHY601 2.5 0.5 1.0 H181 B:KHY601 2.6 0.9 1.0 H172 B:KHY601 2.7 0.5 1.0 C17 B:KHY601 2.7 0.2 1.0 C19 B:KHY601 3.6 0.4 1.0 H191 B:KHY601 3.6 0.9 1.0 H192 B:KHY601 4.1 0.9 1.0 C16 B:KHY601 4.2 0.9 1.0 CB B:HIS479 4.3 0.2 1.0 CD2 B:LEU396 4.4 71.5 1.0 CD1 B:LEU324 4.4 87.2 1.0 H161 B:KHY601 4.6 0.1 1.0 CE B:MET358 4.6 0.4 1.0 H162 B:KHY601 4.7 0.1 1.0 C20 B:KHY601 4.7 0.9 1.0 H201 B:KHY601 4.8 0.9 1.0 CG B:HIS479 4.9 0.7 1.0 N15 B:KHY601 5.0 99.9 1.0

Fluorine binding site 8 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 8 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:0.7 occ:1.00 F23 B:KHY601 0.0 0.7 1.0 C21 B:KHY601 1.4 0.3 1.0 F22 B:KHY601 2.2 0.6 1.0 F24 B:KHY601 2.2 0.8 1.0 C18 B:KHY601 2.4 0.9 1.0 H191 B:KHY601 2.4 0.9 1.0 H171 B:KHY601 2.5 0.5 1.0 C19 B:KHY601 2.8 0.4 1.0 C17 B:KHY601 2.9 0.2 1.0 H181 B:KHY601 3.2 0.9 1.0 CD2 B:LEU396 3.3 71.5 1.0 CD1 B:ILE400 3.4 84.3 1.0 H201 B:KHY601 3.5 0.9 1.0 CD1 B:LEU396 3.5 77.1 1.0 CG B:LEU396 3.6 75.4 1.0 H172 B:KHY601 3.6 0.5 1.0 H192 B:KHY601 3.6 0.9 1.0 C20 B:KHY601 3.7 0.9 1.0 C16 B:KHY601 4.1 0.9 1.0 H161 B:KHY601 4.1 0.1 1.0 H202 B:KHY601 4.5 0.9 1.0 CG1 B:ILE400 4.5 78.3 1.0 N15 B:KHY601 4.5 99.9 1.0 H162 B:KHY601 4.9 0.1 1.0

Fluorine binding site 9 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 9 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:0.8 occ:1.00 F24 B:KHY601 0.0 0.8 1.0 C21 B:KHY601 1.4 0.3 1.0 F22 B:KHY601 2.2 0.6 1.0 F23 B:KHY601 2.2 0.7 1.0 C18 B:KHY601 2.4 0.9 1.0 H191 B:KHY601 2.5 0.9 1.0 H181 B:KHY601 2.5 0.9 1.0 C19 B:KHY601 2.8 0.4 1.0 H192 B:KHY601 3.0 0.9 1.0 CE B:MET358 3.2 0.4 1.0 C17 B:KHY601 3.6 0.2 1.0 H171 B:KHY601 3.7 0.5 1.0 H172 B:KHY601 3.9 0.5 1.0 CD2 B:LEU362 3.9 90.8 1.0 C20 B:KHY601 4.3 0.9 1.0 SD B:MET358 4.4 0.5 1.0 CD1 B:ILE400 4.4 84.3 1.0 H201 B:KHY601 4.5 0.9 1.0 CG B:LEU362 4.8 96.2 1.0 CD1 B:LEU324 4.8 87.2 1.0 H202 B:KHY601 4.8 0.9 1.0 C16 B:KHY601 4.9 0.9 1.0 CD1 B:LEU362 4.9 0.5 1.0

Fluorine binding site 10 out of 12 in the Identification and Biological Evaluation of Tertiary Alcohol-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 10 of Identification and Biological Evaluation of Tertiary Alcohol-Based Inverse Agonists of Rorgt within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:90.2 occ:1.00 F41 B:KHY601 0.0 90.2 1.0 C40 B:KHY601 1.4 0.1 1.0 F42 B:KHY601 2.2 0.3 1.0 F43 B:KHY601 2.2 0.4 1.0 C38 B:KHY601 2.4 88.7 1.0 H391 B:KHY601 2.5 93.5 1.0 C39 B:KHY601 2.8 78.0 1.0 N37 B:KHY601 3.6 89.2 1.0 CG1 B:VAL361 3.7 58.9 1.0 O B:VAL361 3.7 85.0 1.0 CB B:ARG364 3.9 65.4 1.0 CE B:MET365 4.0 88.2 1.0 CB B:ALA327 4.1 74.6 1.0 C34 B:KHY601 4.1 84.8 1.0 N B:MET365 4.3 71.1 1.0 C B:ARG364 4.3 71.0 1.0 CA B:VAL361 4.4 72.8 1.0 OE1 B:GLN286 4.4 93.8 1.0 CA B:MET365 4.4 79.6 1.0 CB B:VAL361 4.4 69.2 1.0 C B:VAL361 4.5 73.9 1.0 O B:ARG364 4.6 74.6 1.0 CG2 B:VAL361 4.6 59.5 1.0 C36 B:KHY601 4.7 91.9 1.0 CB B:MET365 4.7 88.0 1.0 CD B:ARG364 4.8 69.3 1.0 CA B:ARG364 4.8 69.0 1.0 O26 B:KHY601 4.9 89.3 1.0 CG B:MET365 4.9 98.5 1.0 C35 B:KHY601 4.9 91.6 1.0

V.M.Tanis, H.Venkatesan, M.D.Cummings, M.Albers, J.Kent Barbay, K.Herman, D.A.Kummer, C.Milligan, M.I.Nelen, R.Nishimura, T.Schlueter, B.Scott, J.Spurlino, R.Wolin, C.Woods, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. 3-Substituted Quinolines As Ror Gamma T Inverse Agonists. Bioorg.Med.Chem.Lett. V. 29 1463 2019.
ISSN: ESSN 1464-3405
PubMed: 31010722
DOI: 10.1016/J.BMCL.2019.04.021