Fluorine in PDB 7jym: Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist

The structure of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist, PDB code: 7jym was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.05 / 3.05
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.297, 61.297, 155.945, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.4

The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist (pdb code 7jym). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist, PDB code: 7jym:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:51.4 occ:1.00 F26 A:Z8I4000 0.0 51.4 1.0 C14 A:Z8I4000 1.4 51.8 1.0 C25 A:Z8I4000 2.3 53.6 1.0 C24 A:Z8I4000 2.3 50.8 1.0 C11 A:Z8I4000 2.4 50.9 1.0 H57 A:Z8I4000 2.5 60.8 0.0 F27 A:Z8I4000 2.6 54.3 1.0 F31 A:Z8I4000 2.7 50.8 1.0 F30 A:Z8I4000 2.8 50.7 1.0 C10 A:Z8I4000 2.8 50.7 1.0 F28 A:Z8I4000 2.8 54.0 1.0 F29 A:Z8I4000 3.5 53.9 1.0 F32 A:Z8I4000 3.5 50.0 1.0 C12 A:Z8I4000 3.6 50.6 1.0 CD1 A:ILE400 3.8 28.1 1.0 CE A:MET358 3.8 26.9 1.0 CD2 A:HIS479 4.0 29.6 1.0 H58 A:Z8I4000 4.0 60.7 0.0 CD2 A:LEU396 4.1 38.7 1.0 C8 A:Z8I4000 4.2 50.5 1.0 CG A:HIS479 4.3 28.8 1.0 CG A:LEU396 4.5 38.7 1.0 NE2 A:HIS479 4.6 30.6 1.0 CB A:HIS479 4.6 26.9 1.0 H56 A:Z8I4000 4.7 60.5 0.0 CD1 A:LEU396 4.7 39.1 1.0 C13 A:Z8I4000 4.8 50.6 1.0 ND1 A:HIS479 5.0 30.6 1.0 CD2 A:LEU324 5.0 27.1 1.0

Fluorine binding site 2 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:54.3 occ:1.00 F27 A:Z8I4000 0.0 54.3 1.0 C25 A:Z8I4000 1.3 53.6 1.0 F29 A:Z8I4000 2.2 53.9 1.0 F28 A:Z8I4000 2.2 54.0 1.0 C14 A:Z8I4000 2.4 51.8 1.0 F26 A:Z8I4000 2.6 51.4 1.0 F31 A:Z8I4000 2.6 50.8 1.0 CD2 A:HIS479 2.9 29.6 1.0 C24 A:Z8I4000 2.9 50.8 1.0 NE2 A:HIS479 3.3 30.6 1.0 F32 A:Z8I4000 3.5 50.0 1.0 C11 A:Z8I4000 3.7 50.9 1.0 CG A:HIS479 3.9 28.8 1.0 CH2 A:TRP317 3.9 30.9 1.0 CZ3 A:TRP317 4.0 30.6 1.0 H58 A:Z8I4000 4.0 60.7 0.0 CD2 A:LEU396 4.1 38.7 1.0 F30 A:Z8I4000 4.1 50.7 1.0 OH A:TYR502 4.2 31.4 1.0 C12 A:Z8I4000 4.3 50.6 1.0 CE1 A:HIS479 4.4 31.0 1.0 CB A:HIS479 4.7 26.9 1.0 ND1 A:HIS479 4.8 30.6 1.0 C10 A:Z8I4000 4.8 50.7 1.0 CZ2 A:TRP317 4.8 30.7 1.0 CA A:HIS479 4.8 26.1 1.0 H57 A:Z8I4000 4.9 60.8 0.0 CE3 A:TRP317 4.9 30.0 1.0 O A:HIS479 4.9 25.6 1.0

Fluorine binding site 3 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:54.0 occ:1.00 F28 A:Z8I4000 0.0 54.0 1.0 C25 A:Z8I4000 1.3 53.6 1.0 F27 A:Z8I4000 2.2 54.3 1.0 F29 A:Z8I4000 2.2 53.9 1.0 C14 A:Z8I4000 2.4 51.8 1.0 F26 A:Z8I4000 2.8 51.4 1.0 H58 A:Z8I4000 2.8 60.7 0.0 C11 A:Z8I4000 2.9 50.9 1.0 C12 A:Z8I4000 3.1 50.6 1.0 NE2 A:HIS479 3.1 30.6 1.0 CD2 A:LEU324 3.2 27.1 1.0 CD2 A:HIS479 3.4 29.6 1.0 C24 A:Z8I4000 3.7 50.8 1.0 OH A:TYR502 3.9 31.4 1.0 CE1 A:HIS479 3.9 31.0 1.0 C10 A:Z8I4000 4.0 50.7 1.0 F31 A:Z8I4000 4.1 50.8 1.0 F32 A:Z8I4000 4.1 50.0 1.0 CE2 A:TYR502 4.2 28.4 1.0 C13 A:Z8I4000 4.3 50.6 1.0 CG A:HIS479 4.3 28.8 1.0 CG A:LEU324 4.3 26.6 1.0 H57 A:Z8I4000 4.4 60.8 0.0 CB A:LEU324 4.5 25.5 1.0 CZ A:TYR502 4.5 29.5 1.0 CE A:MET358 4.5 26.9 1.0 ND1 A:HIS479 4.6 30.6 1.0 F30 A:Z8I4000 4.8 50.7 1.0 H59 A:Z8I4000 4.8 60.8 0.0 C8 A:Z8I4000 5.0 50.5 1.0 CD1 A:LEU324 5.0 27.1 1.0

Fluorine binding site 4 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:53.9 occ:1.00 F29 A:Z8I4000 0.0 53.9 1.0 C25 A:Z8I4000 1.3 53.6 1.0 F27 A:Z8I4000 2.2 54.3 1.0 F28 A:Z8I4000 2.2 54.0 1.0 H58 A:Z8I4000 2.3 60.7 0.0 C14 A:Z8I4000 2.4 51.8 1.0 F32 A:Z8I4000 2.6 50.0 1.0 C24 A:Z8I4000 2.9 50.8 1.0 C12 A:Z8I4000 3.0 50.6 1.0 C11 A:Z8I4000 3.1 50.9 1.0 F31 A:Z8I4000 3.3 50.8 1.0 F26 A:Z8I4000 3.5 51.4 1.0 CB A:CYS320 3.7 24.5 1.0 CZ3 A:TRP317 4.1 30.6 1.0 F30 A:Z8I4000 4.1 50.7 1.0 C13 A:Z8I4000 4.3 50.6 1.0 CE3 A:TRP317 4.4 30.0 1.0 C10 A:Z8I4000 4.4 50.7 1.0 CH2 A:TRP317 4.5 30.9 1.0 OH A:TYR502 4.5 31.4 1.0 H59 A:Z8I4000 4.6 60.8 0.0 C A:CYS320 4.6 25.2 1.0 NE2 A:HIS479 4.7 30.6 1.0 CD2 A:HIS479 4.7 29.6 1.0 N A:ALA321 4.7 24.7 1.0 CA A:CYS320 4.8 24.8 1.0 SG A:CYS320 4.9 25.7 1.0 H57 A:Z8I4000 5.0 60.8 0.0

Fluorine binding site 5 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:50.7 occ:1.00 F30 A:Z8I4000 0.0 50.7 1.0 C24 A:Z8I4000 1.3 50.8 1.0 F32 A:Z8I4000 2.1 50.0 1.0 F31 A:Z8I4000 2.1 50.8 1.0 C14 A:Z8I4000 2.4 51.8 1.0 F26 A:Z8I4000 2.8 51.4 1.0 C11 A:Z8I4000 2.9 50.9 1.0 H57 A:Z8I4000 2.9 60.8 0.0 H62 A:Z8I4000 3.0 61.8 0.0 C10 A:Z8I4000 3.1 50.7 1.0 CD1 A:ILE397 3.2 38.1 1.0 CD1 A:ILE400 3.2 28.1 1.0 C19 A:Z8I4000 3.6 51.5 1.0 C25 A:Z8I4000 3.7 53.6 1.0 C12 A:Z8I4000 3.9 50.6 1.0 F29 A:Z8I4000 4.1 53.9 1.0 H63 A:Z8I4000 4.1 62.1 0.0 F27 A:Z8I4000 4.1 54.3 1.0 C20 A:Z8I4000 4.2 51.8 1.0 C8 A:Z8I4000 4.2 50.5 1.0 C21 A:Z8I4000 4.3 51.6 1.0 H58 A:Z8I4000 4.3 60.7 0.0 F33 A:Z8I4000 4.4 51.7 1.0 CG A:LEU396 4.4 38.7 1.0 CD2 A:LEU396 4.5 38.7 1.0 CG1 A:ILE397 4.5 36.8 1.0 CG1 A:ILE400 4.6 27.0 1.0 F28 A:Z8I4000 4.8 54.0 1.0 C13 A:Z8I4000 4.8 50.6 1.0 H55 A:Z8I4000 4.9 60.5 0.0 CD1 A:LEU391 4.9 31.1 1.0 C9 A:Z8I4000 4.9 50.9 1.0 C7 A:Z8I4000 5.0 50.4 1.0

Fluorine binding site 6 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:50.8 occ:1.00 F31 A:Z8I4000 0.0 50.8 1.0 C24 A:Z8I4000 1.3 50.8 1.0 F32 A:Z8I4000 2.1 50.0 1.0 F30 A:Z8I4000 2.1 50.7 1.0 C14 A:Z8I4000 2.4 51.8 1.0 F27 A:Z8I4000 2.6 54.3 1.0 F26 A:Z8I4000 2.7 51.4 1.0 C25 A:Z8I4000 2.9 53.6 1.0 CD2 A:LEU396 3.1 38.7 1.0 F29 A:Z8I4000 3.3 53.9 1.0 C11 A:Z8I4000 3.7 50.9 1.0 CG A:LEU396 3.7 38.7 1.0 SG A:CYS393 3.9 48.5 1.0 F28 A:Z8I4000 4.1 54.0 1.0 CD1 A:ILE397 4.3 38.1 1.0 H57 A:Z8I4000 4.3 60.8 0.0 C10 A:Z8I4000 4.4 50.7 1.0 CB A:CYS393 4.5 43.6 1.0 C12 A:Z8I4000 4.6 50.6 1.0 H58 A:Z8I4000 4.6 60.7 0.0 CD1 A:ILE400 4.6 28.1 1.0 CB A:LEU396 4.7 38.2 1.0 H62 A:Z8I4000 4.7 61.8 0.0 CD1 A:LEU396 4.7 39.1 1.0 CD1 A:LEU391 4.8 31.1 1.0 CH2 A:TRP317 5.0 30.9 1.0

Fluorine binding site 7 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:50.0 occ:1.00 F32 A:Z8I4000 0.0 50.0 1.0 C24 A:Z8I4000 1.3 50.8 1.0 F31 A:Z8I4000 2.1 50.8 1.0 F30 A:Z8I4000 2.1 50.7 1.0 C14 A:Z8I4000 2.4 51.8 1.0 F29 A:Z8I4000 2.6 53.9 1.0 C11 A:Z8I4000 2.9 50.9 1.0 C25 A:Z8I4000 2.9 53.6 1.0 H58 A:Z8I4000 3.2 60.7 0.0 C12 A:Z8I4000 3.3 50.6 1.0 H62 A:Z8I4000 3.4 61.8 0.0 CD1 A:LEU391 3.4 31.1 1.0 F26 A:Z8I4000 3.5 51.4 1.0 F27 A:Z8I4000 3.5 54.3 1.0 H63 A:Z8I4000 3.7 62.1 0.0 C10 A:Z8I4000 3.9 50.7 1.0 CD1 A:ILE397 4.0 38.1 1.0 C19 A:Z8I4000 4.1 51.5 1.0 F28 A:Z8I4000 4.1 54.0 1.0 CB A:CYS320 4.2 24.5 1.0 H57 A:Z8I4000 4.3 60.8 0.0 C20 A:Z8I4000 4.3 51.8 1.0 SG A:CYS320 4.3 25.7 1.0 C13 A:Z8I4000 4.4 50.6 1.0 CD2 A:LEU391 4.6 30.9 1.0 CG A:LEU391 4.6 30.8 1.0 C8 A:Z8I4000 4.9 50.5 1.0 H59 A:Z8I4000 4.9 60.8 0.0 SG A:CYS393 5.0 48.5 1.0

Fluorine binding site 8 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:51.7 occ:1.00 F33 A:Z8I4000 0.0 51.7 1.0 C21 A:Z8I4000 1.4 51.6 1.0 C19 A:Z8I4000 2.3 51.5 1.0 C18 A:Z8I4000 2.3 51.7 1.0 H62 A:Z8I4000 2.6 61.8 0.0 H61 A:Z8I4000 2.6 62.0 0.0 CE1 A:PHE401 3.2 28.6 1.0 CD1 A:ILE397 3.4 38.1 1.0 C20 A:Z8I4000 3.6 51.8 1.0 C17 A:Z8I4000 3.6 51.9 1.0 CD1 A:PHE401 3.6 27.8 1.0 CD2 A:PHE388 3.8 28.7 1.0 CE2 A:PHE388 3.8 29.2 1.0 CG2 A:ILE400 3.8 26.6 1.0 CG2 A:ILE397 4.0 36.0 1.0 C16 A:Z8I4000 4.1 52.3 1.0 CZ A:PHE388 4.3 29.1 1.0 CG A:PHE388 4.3 28.2 1.0 F30 A:Z8I4000 4.4 50.7 1.0 CZ A:PHE401 4.4 28.6 1.0 H55 A:Z8I4000 4.4 60.5 0.0 CB A:ILE400 4.4 26.4 1.0 H60 A:Z8I4000 4.5 62.2 0.0 H63 A:Z8I4000 4.5 62.1 0.0 O A:ILE397 4.5 34.4 1.0 CG1 A:ILE397 4.5 36.8 1.0 CA A:ILE397 4.5 35.4 1.0 CB A:ILE397 4.6 35.7 1.0 CD1 A:ILE400 4.7 28.1 1.0 CD1 A:PHE388 4.8 29.0 1.0 CE1 A:PHE388 4.8 29.7 1.0 CG A:PHE401 5.0 27.2 1.0 C A:ILE397 5.0 34.5 1.0

Fluorine binding site 9 out of 9 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Tricyclic Sulfone Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:47.8 occ:1.00 F42 A:Z8I4000 0.0 47.8 1.0 C38 A:Z8I4000 1.4 47.5 1.0 H67 A:Z8I4000 2.0 57.0 0.0 C37 A:Z8I4000 2.4 47.5 1.0 C39 A:Z8I4000 2.4 47.4 1.0 H66 A:Z8I4000 2.5 56.9 0.0 O41 A:Z8I4000 2.9 47.2 1.0 H65 A:Z8I4000 2.9 56.9 0.0 CB A:ARG364 3.0 22.8 1.0 N40 A:Z8I4000 3.4 47.7 1.0 C35 A:Z8I4000 3.6 47.9 1.0 CG A:ARG364 3.6 25.0 1.0 CD A:ARG364 3.7 27.6 1.0 C A:ARG364 3.7 22.3 1.0 N A:MET365 3.9 22.1 1.0 CA A:ARG364 4.0 21.9 1.0 O A:ARG364 4.1 22.8 1.0 H64 A:Z8I4000 4.3 57.4 0.0 O A:VAL361 4.3 21.2 1.0 CA A:MET365 4.4 22.8 1.0 H73 A:Z8I4000 4.4 56.9 0.0 C34 A:Z8I4000 4.6 48.6 1.0 CA A:VAL361 4.6 22.5 1.0 CG1 A:VAL361 4.7 23.1 1.0 NH1 A:ARG364 4.7 31.5 1.0 C43 A:Z8I4000 4.8 47.9 1.0 NE A:ARG364 4.9 30.1 1.0 C A:VAL361 4.9 22.0 1.0 O36 A:Z8I4000 4.9 48.4 1.0 H68 A:Z8I4000 5.0 57.4 0.0 N A:ARG364 5.0 22.1 1.0 CB A:MET365 5.0 24.2 1.0

Q.Shi, Z.Xiao, M.G.Yang, D.Marcoux, R.J.Cherney, L.A.M.Cornelius, S.Yip, D.R.Wu, C.A.Weigelt, J.Sack, J.Khan, M.Ruzanov, J.Wang, M.Yarde, M.E.Cvijic, S.Li, D.J.Shuster, V.Borowski, J.Xie, T.Sherry, M.Obermeier, A.Fura, K.Stefanski, G.Cornelius, S.Chacko, J.Hynes, J.A.Tino, J.E.Macor, L.Salter-Cid, R.Denton, Q.Zhao, T.G.M.Dhar. Novel Tricyclic Pyroglutamide Derivatives As Potent Rorgt Inverse Agonists Identified Using A Virtual Screening Approach Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00496