Fluorine in PDB 6vqf: Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An Inverse Agonist

The structure of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An Inverse Agonist, PDB code: 6vqf was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.00 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.507, 61.507, 157.911, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.1

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 An Inverse Agonist (pdb code 6vqf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 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 An Inverse Agonist, PDB code: 6vqf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:50.9 occ:1.00 F15 A:R7V601 0.0 50.9 1.0 C14 A:R7V601 1.4 50.3 1.0 C35 A:R7V601 2.3 50.3 1.0 C42 A:R7V601 2.3 50.9 1.0 C6 A:R7V601 2.4 48.4 1.0 F45 A:R7V601 2.6 51.0 1.0 F37 A:R7V601 2.6 50.4 0.5 C5 A:R7V601 2.8 47.5 1.0 F36 A:R7V601 2.8 50.3 0.5 F44 A:R7V601 2.9 51.0 1.0 CD2 A:HIS479 3.4 36.8 1.0 F43 A:R7V601 3.5 51.4 1.0 F38 A:R7V601 3.5 50.1 0.5 C1 A:R7V601 3.6 47.9 1.0 CG A:HIS479 4.0 35.8 1.0 NE2 A:HIS479 4.0 36.8 1.0 CD2 A:LEU396 4.1 38.0 1.0 C4 A:R7V601 4.2 47.4 1.0 CD1 A:ILE400 4.2 38.4 1.0 CB A:HIS479 4.4 34.0 1.0 CE1 A:HIS479 4.7 37.0 1.0 C2 A:R7V601 4.7 47.7 1.0 CG A:LEU396 4.7 37.7 1.0 ND1 A:HIS479 4.7 37.0 1.0 CD2 A:LEU324 4.8 34.0 1.0 C3 A:R7V601 5.0 47.7 1.0

Fluorine binding site 2 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:49.8 occ:1.00 F31 A:R7V601 0.0 49.8 1.0 C19 A:R7V601 1.4 49.7 1.0 C18 A:R7V601 2.3 49.6 1.0 C20 A:R7V601 2.3 49.8 1.0 CD1 A:ILE397 3.3 39.5 1.0 C17 A:R7V601 3.6 49.4 1.0 C21 A:R7V601 3.6 49.7 1.0 CE1 A:PHE401 3.7 35.5 1.0 CG2 A:ILE400 3.8 35.8 1.0 CD1 A:PHE401 4.1 34.9 1.0 C16 A:R7V601 4.1 49.6 1.0 CG2 A:ILE397 4.1 37.0 1.0 CD2 A:PHE388 4.2 37.3 1.0 CE2 A:PHE388 4.2 38.2 1.0 CD1 A:ILE400 4.2 38.4 1.0 CB A:ILE400 4.3 35.5 1.0 F45 A:R7V601 4.3 51.0 1.0 CA A:ILE397 4.4 36.0 1.0 CG A:PHE388 4.5 37.0 1.0 CG1 A:ILE397 4.5 38.0 1.0 CZ A:PHE388 4.5 38.3 1.0 CB A:ILE397 4.5 36.7 1.0 O A:ILE397 4.7 36.7 1.0 F43 A:R7V601 4.8 51.4 1.0 CD1 A:PHE388 4.8 38.0 1.0 CE1 A:PHE388 4.8 38.5 1.0 CZ A:PHE401 4.9 35.4 1.0 C10 A:R7V601 4.9 47.2 1.0 CG1 A:ILE400 4.9 36.9 1.0 C5 A:R7V601 4.9 47.5 1.0 C4 A:R7V601 5.0 47.4 1.0

Fluorine binding site 3 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:50.3 occ:0.50 F36 A:R7V601 0.0 50.3 0.5 C35 A:R7V601 1.3 50.3 1.0 F37 A:R7V601 2.1 50.4 0.5 F38 A:R7V601 2.1 50.1 0.5 C14 A:R7V601 2.4 50.3 1.0 F15 A:R7V601 2.8 50.9 1.0 C6 A:R7V601 2.9 48.4 1.0 NE2 A:HIS479 3.0 36.8 1.0 C1 A:R7V601 3.0 47.9 1.0 CD2 A:LEU324 3.3 34.0 1.0 CD2 A:HIS479 3.5 36.8 1.0 OH A:TYR502 3.5 40.1 1.0 CE2 A:TYR502 3.7 38.2 1.0 C42 A:R7V601 3.8 50.9 1.0 CE1 A:HIS479 3.9 37.0 1.0 F44 A:R7V601 4.1 51.0 1.0 CZ A:TYR502 4.1 38.8 1.0 C5 A:R7V601 4.1 47.5 1.0 C2 A:R7V601 4.2 47.7 1.0 CB A:LEU324 4.3 33.2 1.0 F43 A:R7V601 4.3 51.4 1.0 CG A:LEU324 4.4 34.0 1.0 CG A:HIS479 4.5 35.8 1.0 ND1 A:HIS479 4.7 37.0 1.0 CA A:ALA321 4.7 33.2 1.0 O A:CYS320 4.8 36.0 1.0 F45 A:R7V601 4.8 51.0 1.0 C A:CYS320 4.8 35.3 1.0 CZ3 A:TRP317 4.8 34.7 1.0 N A:ALA321 4.8 34.4 1.0 CD2 A:TYR502 4.9 37.6 1.0

Fluorine binding site 4 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:50.4 occ:0.50 F37 A:R7V601 0.0 50.4 0.5 C35 A:R7V601 1.3 50.3 1.0 F36 A:R7V601 2.1 50.3 0.5 F38 A:R7V601 2.1 50.1 0.5 C14 A:R7V601 2.4 50.3 1.0 F44 A:R7V601 2.6 51.0 1.0 F15 A:R7V601 2.6 50.9 1.0 CD2 A:HIS479 2.9 36.8 1.0 C42 A:R7V601 3.0 50.9 1.0 NE2 A:HIS479 3.1 36.8 1.0 CZ3 A:TRP317 3.4 34.7 1.0 OH A:TYR502 3.7 40.1 1.0 CH2 A:TRP317 3.7 35.0 1.0 C6 A:R7V601 3.7 48.4 1.0 F43 A:R7V601 3.8 51.4 1.0 F45 A:R7V601 4.0 51.0 1.0 CG A:HIS479 4.1 35.8 1.0 CE3 A:TRP317 4.2 33.7 1.0 C1 A:R7V601 4.3 47.9 1.0 CE1 A:HIS479 4.4 37.0 1.0 CD2 A:LEU396 4.5 38.0 1.0 CZ2 A:TRP317 4.7 35.1 1.0 CZ A:TYR502 4.8 38.8 1.0 C5 A:R7V601 4.9 47.5 1.0 ND1 A:HIS479 4.9 37.0 1.0 CB A:HIS479 5.0 34.0 1.0

Fluorine binding site 5 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:50.1 occ:0.50 F38 A:R7V601 0.0 50.1 0.5 C35 A:R7V601 1.3 50.3 1.0 F37 A:R7V601 2.1 50.4 0.5 F36 A:R7V601 2.1 50.3 0.5 C14 A:R7V601 2.4 50.3 1.0 C42 A:R7V601 3.0 50.9 1.0 F43 A:R7V601 3.0 51.4 1.0 C1 A:R7V601 3.0 47.9 1.0 F44 A:R7V601 3.0 51.0 1.0 C6 A:R7V601 3.1 48.4 1.0 CB A:CYS320 3.5 36.0 1.0 F15 A:R7V601 3.5 50.9 1.0 CZ3 A:TRP317 4.0 34.7 1.0 CE3 A:TRP317 4.1 33.7 1.0 C A:CYS320 4.2 35.3 1.0 N A:ALA321 4.2 34.4 1.0 F45 A:R7V601 4.3 51.0 1.0 C2 A:R7V601 4.3 47.7 1.0 OH A:TYR502 4.4 40.1 1.0 CA A:CYS320 4.5 34.7 1.0 C5 A:R7V601 4.5 47.5 1.0 O A:CYS320 4.6 36.0 1.0 CH2 A:TRP317 4.6 35.0 1.0 NE2 A:HIS479 4.6 36.8 1.0 CA A:ALA321 4.7 33.2 1.0 CD2 A:HIS479 4.8 36.8 1.0 SG A:CYS320 4.8 42.1 1.0 CD2 A:TRP317 4.9 33.5 1.0 O A:TRP317 5.0 33.7 1.0

Fluorine binding site 6 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:51.4 occ:1.00 F43 A:R7V601 0.0 51.4 1.0 C42 A:R7V601 1.3 50.9 1.0 F45 A:R7V601 2.1 51.0 1.0 F44 A:R7V601 2.1 51.0 1.0 C14 A:R7V601 2.4 50.3 1.0 C6 A:R7V601 2.8 48.4 1.0 F38 A:R7V601 3.0 50.1 0.5 C35 A:R7V601 3.2 50.3 1.0 CD1 A:LEU391 3.3 36.1 1.0 C1 A:R7V601 3.3 47.9 1.0 C18 A:R7V601 3.5 49.6 1.0 F15 A:R7V601 3.5 50.9 1.0 C5 A:R7V601 3.5 47.5 1.0 F37 A:R7V601 3.8 50.4 0.5 CD1 A:ILE397 3.9 39.5 1.0 C17 A:R7V601 3.9 49.4 1.0 CB A:CYS320 4.1 36.0 1.0 SG A:CYS320 4.3 42.1 1.0 C2 A:R7V601 4.3 47.7 1.0 F36 A:R7V601 4.3 50.3 0.5 C4 A:R7V601 4.5 47.4 1.0 C19 A:R7V601 4.5 49.7 1.0 CG A:LEU391 4.7 35.8 1.0 F31 A:R7V601 4.8 49.8 1.0 C3 A:R7V601 4.8 47.7 1.0 CD2 A:LEU391 4.9 34.9 1.0

Fluorine binding site 7 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:51.0 occ:1.00 F44 A:R7V601 0.0 51.0 1.0 C42 A:R7V601 1.3 50.9 1.0 F45 A:R7V601 2.1 51.0 1.0 F43 A:R7V601 2.1 51.4 1.0 C14 A:R7V601 2.4 50.3 1.0 F37 A:R7V601 2.6 50.4 0.5 C35 A:R7V601 2.8 50.3 1.0 F15 A:R7V601 2.9 50.9 1.0 F38 A:R7V601 3.0 50.1 0.5 CD2 A:LEU396 3.6 38.0 1.0 C6 A:R7V601 3.7 48.4 1.0 SG A:CYS393 3.8 45.1 1.0 CD1 A:LEU391 4.0 36.1 1.0 F36 A:R7V601 4.1 50.3 0.5 CH2 A:TRP317 4.3 35.0 1.0 CG A:LEU396 4.4 37.7 1.0 C5 A:R7V601 4.5 47.5 1.0 CD1 A:ILE397 4.5 39.5 1.0 C1 A:R7V601 4.5 47.9 1.0 CZ3 A:TRP317 4.6 34.7 1.0 CZ2 A:TRP317 4.7 35.1 1.0 CD2 A:HIS479 4.8 36.8 1.0

Fluorine binding site 8 out of 8 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with An 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 An Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:51.0 occ:1.00 F45 A:R7V601 0.0 51.0 1.0 C42 A:R7V601 1.3 50.9 1.0 F44 A:R7V601 2.1 51.0 1.0 F43 A:R7V601 2.1 51.4 1.0 C14 A:R7V601 2.4 50.3 1.0 F15 A:R7V601 2.6 50.9 1.0 C6 A:R7V601 3.1 48.4 1.0 C5 A:R7V601 3.2 47.5 1.0 CD1 A:ILE400 3.2 38.4 1.0 CD1 A:ILE397 3.6 39.5 1.0 C35 A:R7V601 3.7 50.3 1.0 CD2 A:LEU396 3.9 38.0 1.0 CG A:LEU396 4.0 37.7 1.0 F37 A:R7V601 4.0 50.4 0.5 C18 A:R7V601 4.0 49.6 1.0 C1 A:R7V601 4.2 47.9 1.0 F38 A:R7V601 4.3 50.1 0.5 F31 A:R7V601 4.3 49.8 1.0 C4 A:R7V601 4.4 47.4 1.0 C19 A:R7V601 4.6 49.7 1.0 CG1 A:ILE400 4.6 36.9 1.0 CD1 A:LEU391 4.7 36.1 1.0 CG1 A:ILE397 4.8 38.0 1.0 F36 A:R7V601 4.8 50.3 0.5 C17 A:R7V601 4.8 49.4 1.0 CD1 A:LEU396 4.9 38.7 1.0 SG A:CYS393 4.9 45.1 1.0

R.J.Cherney, L.A.M.Cornelius, A.Srivastana, C.A.Weigelt, D.Marcoux, J.J.W.Duan, Q.Shi, D.G.Batt, Q.Liu, S.Yip, D.R.Wu, M.Ruzanov, J.S.Sack, J.Wang, M.Yarde, M.E.Cvijic, A.Mathur, S.Li, D.Shuster, V.Borowski, J.Xie, K.W.Mcintyre, M.Obermeier, A.Fura, K.Stefanski, G.Cornelius, J.A.Tino, J.E.Macor, L.Salter-Cid, R.Denton, Q.Zhao, P.H.Carter, T.G.M.Dhar. Discovery of Bms-986251: A Clinically Viable, Potent and Selective Rorgt Inverse Agonist Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00063