Fluorine in PDB 5k6e: Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919

The structure of Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919, PDB code: 5k6e was solved by J.Lu, F.Rastinejad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.16 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	117.667, 139.930, 120.048, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 25.9

The structure of Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 (pdb code 5k6e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919, PDB code: 5k6e:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:48.4 occ:1.00 F19 A:6QP601 0.0 48.4 1.0 C18 A:6QP601 1.3 49.3 1.0 C17 A:6QP601 2.3 34.6 1.0 C20 A:6QP601 2.4 44.9 1.0 CE1 A:PHE401 3.2 13.1 1.0 CE2 A:PHE388 3.5 20.8 1.0 C16 A:6QP601 3.6 39.1 1.0 C21 A:6QP601 3.7 25.3 1.0 CZ A:PHE388 3.7 23.7 1.0 CE A:MET365 3.8 59.3 1.0 CD1 A:PHE401 3.9 13.5 1.0 CG1 A:VAL376 4.0 27.9 1.0 CG2 A:ILE400 4.0 16.7 1.0 CZ A:PHE401 4.1 23.9 1.0 C15 A:6QP601 4.1 43.3 1.0 CD2 A:PHE388 4.2 18.4 1.0 CE1 A:PHE388 4.5 25.8 1.0 CB A:VAL376 4.7 18.8 1.0 CG2 A:VAL376 4.7 38.3 1.0 CG A:PHE388 4.9 32.3 1.0 CB A:ILE400 5.0 24.1 1.0 CD1 A:ILE397 5.0 16.1 1.0 SD A:MET365 5.0 50.0 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:28.7 occ:1.00 F33 A:6QP601 0.0 28.7 1.0 C32 A:6QP601 1.3 33.9 1.0 C31 A:6QP601 2.3 28.9 1.0 C26 A:6QP601 2.4 32.0 1.0 C02 A:6QP601 2.9 22.8 1.0 CD1 A:ILE397 3.4 16.1 1.0 CD1 A:ILE400 3.4 20.6 1.0 N03 A:6QP601 3.4 23.3 1.0 O01 A:6QP601 3.5 38.4 1.0 C30 A:6QP601 3.6 29.1 1.0 C27 A:6QP601 3.7 37.7 1.0 NE2 A:HIS479 3.9 13.7 1.0 CD2 A:LEU396 3.9 13.9 1.0 CG A:LEU396 4.1 18.8 1.0 C29 A:6QP601 4.1 28.5 1.0 CD1 A:LEU391 4.2 18.6 1.0 CE1 A:HIS479 4.4 21.0 1.0 CG1 A:ILE397 4.5 10.7 1.0 C04 A:6QP601 4.5 33.7 1.0 CD2 A:HIS479 4.7 24.0 1.0 CG1 A:ILE400 4.9 20.7 1.0 C17 A:6QP601 4.9 34.6 1.0 CB A:LEU396 4.9 23.0 1.0 C25 A:6QP601 5.0 22.9 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:72.5 occ:1.00 F19 B:6QP601 0.0 72.5 1.0 C18 B:6QP601 1.3 61.7 1.0 C20 B:6QP601 2.4 53.4 1.0 C17 B:6QP601 2.4 76.0 1.0 CE1 B:PHE401 3.1 26.3 1.0 C21 B:6QP601 3.6 65.0 1.0 C16 B:6QP601 3.6 59.4 1.0 CD1 B:PHE401 3.8 23.8 1.0 CE2 B:PHE388 3.8 29.0 1.0 CG2 B:ILE400 3.8 28.4 1.0 CZ B:PHE388 4.0 35.6 1.0 CZ B:PHE401 4.0 28.1 1.0 CG1 B:VAL376 4.1 34.7 1.0 C15 B:6QP601 4.1 68.8 1.0 CE B:MET365 4.2 52.8 1.0 CD2 B:PHE388 4.3 34.6 1.0 CE1 B:PHE388 4.6 40.9 1.0 SD B:MET365 4.6 67.2 1.0 CB B:ILE400 4.7 36.2 1.0 CD1 B:ILE397 4.8 27.3 1.0 CG2 B:ILE397 4.8 31.9 1.0 CB B:VAL376 4.9 29.9 1.0 CG B:PHE388 4.9 31.8 1.0 CG2 B:VAL376 4.9 47.1 1.0 CG B:PHE401 5.0 26.4 1.0 CD1 B:ILE400 5.0 42.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:43.2 occ:1.00 F33 B:6QP601 0.0 43.2 1.0 C32 B:6QP601 1.3 31.6 1.0 C26 B:6QP601 2.4 40.9 1.0 C31 B:6QP601 2.4 37.2 1.0 C02 B:6QP601 2.8 40.0 1.0 N03 B:6QP601 3.3 36.2 1.0 O01 B:6QP601 3.4 54.4 1.0 NE2 B:HIS479 3.4 33.0 1.0 CD1 B:ILE397 3.6 27.3 1.0 C27 B:6QP601 3.6 47.1 1.0 C30 B:6QP601 3.6 36.9 1.0 CE1 B:HIS479 4.0 31.1 1.0 CD1 B:ILE400 4.0 42.1 1.0 CD1 B:LEU391 4.1 31.7 1.0 C29 B:6QP601 4.1 29.9 1.0 CD2 B:HIS479 4.3 42.1 1.0 CD2 B:LEU396 4.4 45.3 1.0 C04 B:6QP601 4.4 41.6 1.0 C20 B:6QP601 4.5 53.4 1.0 CG B:LEU396 4.7 43.5 1.0 C21 B:6QP601 4.8 65.0 1.0 CG1 B:ILE397 4.9 22.3 1.0 C25 B:6QP601 4.9 35.7 1.0

J.Lu, F.Rastinejad. Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with SBI0654919 To Be Published.