Fluorine in PDB 5k3l: Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444

The structure of Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444, PDB code: 5k3l was solved by P.Huang, F.Rastinejad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.78 / 2.75
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	89.558, 89.558, 153.286, 90.00, 90.00, 120.00
R / Rfree (%)	23.9 / 26.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 (pdb code 5k3l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 36 binding sites of Fluorine where determined in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444, PDB code: 5k3l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.3 occ:1.00 F22 A:444900 0.0 0.3 1.0 C19 A:444900 1.3 0.0 1.0 F20 A:444900 2.2 0.8 1.0 F21 A:444900 2.2 0.0 1.0 C16 A:444900 2.3 0.8 1.0 N15 A:444900 2.3 0.3 1.0 CB A:HIS323 3.3 0.9 1.0 O14 A:444900 3.4 0.1 1.0 S12 A:444900 3.4 0.9 1.0 C23 A:444900 3.8 0.8 1.0 CG A:HIS323 4.0 0.2 1.0 O13 A:444900 4.0 0.9 1.0 C28 A:444900 4.4 0.2 1.0 CA A:HIS323 4.5 0.1 1.0 C A:HIS323 4.5 0.6 1.0 CD2 A:HIS323 4.5 0.4 1.0 O A:HIS323 4.7 0.4 1.0 ND1 A:HIS323 4.8 0.5 1.0 C24 A:444900 4.8 0.0 1.0 N A:LEU324 4.9 93.7 1.0 O A:PHE377 4.9 0.9 1.0

Fluorine binding site 2 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.0 occ:1.00 F21 A:444900 0.0 0.0 1.0 C19 A:444900 1.3 0.0 1.0 F22 A:444900 2.2 0.3 1.0 F20 A:444900 2.2 0.8 1.0 C16 A:444900 2.3 0.8 1.0 N15 A:444900 3.4 0.3 1.0 O13 A:444900 3.8 0.9 1.0 S12 A:444900 4.1 0.9 1.0 O14 A:444900 4.2 0.1 1.0 CB A:ALA327 4.3 85.1 1.0 NE2 A:GLN286 4.4 0.7 1.0 CB A:HIS323 4.9 0.9 1.0 C23 A:444900 4.9 0.8 1.0 CD2 A:LEU287 4.9 0.9 1.0

Fluorine binding site 3 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.8 occ:1.00 F20 A:444900 0.0 0.8 1.0 C19 A:444900 1.3 0.0 1.0 F22 A:444900 2.2 0.3 1.0 F21 A:444900 2.2 0.0 1.0 C16 A:444900 2.3 0.8 1.0 O A:HIS323 2.9 0.4 1.0 C A:HIS323 3.2 0.6 1.0 CB A:ALA327 3.2 85.1 1.0 CB A:HIS323 3.2 0.9 1.0 N15 A:444900 3.4 0.3 1.0 CA A:HIS323 3.7 0.1 1.0 N A:LEU324 3.7 93.7 1.0 CA A:LEU324 4.1 88.2 1.0 NE2 A:GLN286 4.2 0.7 1.0 CA A:ALA327 4.2 83.9 1.0 N A:ALA327 4.2 96.8 1.0 CG A:HIS323 4.4 0.2 1.0 C23 A:444900 4.5 0.8 1.0 S12 A:444900 4.9 0.9 1.0 C24 A:444900 5.0 0.0 1.0

Fluorine binding site 4 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.1 occ:1.00 F36 A:444900 0.0 0.1 1.0 C34 A:444900 1.3 0.2 1.0 F37 A:444900 2.1 0.5 1.0 F35 A:444900 2.2 0.5 1.0 O42 A:444900 2.3 0.8 1.0 C33 A:444900 2.3 0.9 1.0 CD2 A:HIS479 2.8 0.8 1.0 NE2 A:HIS479 2.9 0.7 1.0 CG A:HIS479 3.1 0.8 1.0 C26 A:444900 3.3 0.9 1.0 CE1 A:HIS479 3.3 0.1 1.0 F39 A:444900 3.4 0.6 1.0 C38 A:444900 3.4 0.4 1.0 ND1 A:HIS479 3.4 0.2 1.0 C25 A:444900 3.5 1.0 1.0 F41 A:444900 3.9 0.8 1.0 CB A:HIS479 4.1 0.4 1.0 CD1 A:ILE400 4.1 78.7 1.0 C27 A:444900 4.5 0.5 1.0 F40 A:444900 4.5 0.5 1.0 CD1 A:LEU324 4.7 77.5 1.0 CE A:MET358 4.8 0.5 1.0 C24 A:444900 4.9 0.0 1.0 C03 A:444900 4.9 0.5 1.0

Fluorine binding site 5 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.5 occ:1.00 F37 A:444900 0.0 0.5 1.0 C34 A:444900 1.3 0.2 1.0 F36 A:444900 2.1 0.1 1.0 F35 A:444900 2.2 0.5 1.0 C33 A:444900 2.4 0.9 1.0 C26 A:444900 2.6 0.9 1.0 C03 A:444900 2.8 0.5 1.0 C25 A:444900 3.0 1.0 1.0 O42 A:444900 3.3 0.8 1.0 C27 A:444900 3.4 0.5 1.0 CD1 A:ILE400 3.4 78.7 1.0 C38 A:444900 3.5 0.4 1.0 C02 A:444900 3.5 0.5 1.0 F39 A:444900 3.6 0.6 1.0 C04 A:444900 3.6 0.1 1.0 C24 A:444900 4.0 0.0 1.0 F40 A:444900 4.1 0.5 1.0 C28 A:444900 4.3 0.2 1.0 F41 A:444900 4.5 0.8 1.0 C23 A:444900 4.5 0.8 1.0 C01 A:444900 4.6 0.1 1.0 C05 A:444900 4.7 0.3 1.0 NE2 A:HIS479 4.7 0.7 1.0 CE1 A:HIS479 4.8 0.1 1.0 CG1 A:ILE400 4.8 73.8 1.0 CG2 A:ILE400 4.9 70.7 1.0 CD2 A:HIS479 4.9 0.8 1.0 ND1 A:HIS479 4.9 0.2 1.0 CG A:HIS479 5.0 0.8 1.0

Fluorine binding site 6 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.5 occ:1.00 F35 A:444900 0.0 0.5 1.0 C34 A:444900 1.3 0.2 1.0 F39 A:444900 1.9 0.6 1.0 F36 A:444900 2.2 0.1 1.0 F37 A:444900 2.2 0.5 1.0 C33 A:444900 2.4 0.9 1.0 C38 A:444900 2.6 0.4 1.0 ND1 A:HIS479 3.1 0.2 1.0 CE1 A:HIS479 3.1 0.1 1.0 O42 A:444900 3.2 0.8 1.0 F40 A:444900 3.4 0.5 1.0 F41 A:444900 3.5 0.8 1.0 C26 A:444900 3.6 0.9 1.0 CG A:HIS479 3.6 0.8 1.0 NE2 A:HIS479 3.6 0.7 1.0 CD2 A:HIS479 3.9 0.8 1.0 CD1 A:ILE400 3.9 78.7 1.0 C27 A:444900 4.2 0.5 1.0 CB A:HIS479 4.4 0.4 1.0 C25 A:444900 4.5 1.0 1.0 C03 A:444900 4.5 0.5 1.0 C04 A:444900 4.8 0.1 1.0 CD1 A:ILE397 4.9 74.5 1.0 CD2 A:LEU396 5.0 95.0 1.0 CZ3 A:TRP317 5.0 86.7 1.0

Fluorine binding site 7 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.6 occ:1.00 F39 A:444900 0.0 0.6 1.0 C38 A:444900 1.3 0.4 1.0 F35 A:444900 1.9 0.5 1.0 F40 A:444900 2.1 0.5 1.0 F41 A:444900 2.1 0.8 1.0 C33 A:444900 2.3 0.9 1.0 C34 A:444900 2.5 0.2 1.0 CE1 A:HIS479 2.7 0.1 1.0 O42 A:444900 3.1 0.8 1.0 ND1 A:HIS479 3.2 0.2 1.0 F36 A:444900 3.4 0.1 1.0 CZ3 A:TRP317 3.4 86.7 1.0 NE2 A:HIS479 3.5 0.7 1.0 F37 A:444900 3.6 0.5 1.0 C26 A:444900 3.6 0.9 1.0 CH2 A:TRP317 4.0 84.9 1.0 C27 A:444900 4.0 0.5 1.0 CE3 A:TRP317 4.1 91.7 1.0 CG A:HIS479 4.2 0.8 1.0 CD2 A:HIS479 4.3 0.8 1.0 CD1 A:LEU391 4.8 96.4 1.0 C25 A:444900 4.9 1.0 1.0 CB A:CYS320 4.9 0.7 1.0 CZ2 A:TRP317 5.0 89.8 1.0

Fluorine binding site 8 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.5 occ:1.00 F40 A:444900 0.0 0.5 1.0 C38 A:444900 1.3 0.4 1.0 F39 A:444900 2.1 0.6 1.0 F41 A:444900 2.2 0.8 1.0 C33 A:444900 2.5 0.9 1.0 C27 A:444900 2.7 0.5 1.0 CB A:CYS320 3.0 0.7 1.0 C26 A:444900 3.0 0.9 1.0 SG A:CYS320 3.2 0.9 1.0 F35 A:444900 3.4 0.5 1.0 C34 A:444900 3.5 0.2 1.0 O42 A:444900 3.5 0.8 1.0 C28 A:444900 3.9 0.2 1.0 F37 A:444900 4.1 0.5 1.0 CA A:CYS320 4.3 0.3 1.0 CE1 A:HIS479 4.4 0.1 1.0 C25 A:444900 4.4 1.0 1.0 CZ3 A:TRP317 4.4 86.7 1.0 CE3 A:TRP317 4.5 91.7 1.0 F36 A:444900 4.5 0.1 1.0 CD1 A:LEU391 4.7 96.4 1.0 C A:CYS320 4.8 0.2 1.0 NE2 A:HIS479 4.9 0.7 1.0

Fluorine binding site 9 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


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 Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:0.8 occ:1.00 F41 A:444900 0.0 0.8 1.0 C38 A:444900 1.3 0.4 1.0 F39 A:444900 2.1 0.6 1.0 F40 A:444900 2.2 0.5 1.0 O42 A:444900 2.3 0.8 1.0 C33 A:444900 2.3 0.9 1.0 CE1 A:HIS479 2.8 0.1 1.0 NE2 A:HIS479 3.1 0.7 1.0 C26 A:444900 3.3 0.9 1.0 C34 A:444900 3.4 0.2 1.0 F35 A:444900 3.5 0.5 1.0 CD1 A:LEU483 3.6 83.3 1.0 CZ3 A:TRP317 3.6 86.7 1.0 C27 A:444900 3.8 0.5 1.0 CE3 A:TRP317 3.8 91.7 1.0 CB A:CYS320 3.9 0.7 1.0 F36 A:444900 3.9 0.1 1.0 CD2 A:LEU483 3.9 80.3 1.0 ND1 A:HIS479 4.0 0.2 1.0 CG A:LEU483 4.1 83.3 1.0 CB A:LEU483 4.2 82.7 1.0 CD2 A:HIS479 4.4 0.8 1.0 C25 A:444900 4.4 1.0 1.0 F37 A:444900 4.5 0.5 1.0 CD1 A:LEU324 4.7 77.5 1.0 CH2 A:TRP317 4.7 84.9 1.0 CG A:HIS479 4.8 0.8 1.0 SG A:CYS320 4.8 0.9 1.0 C A:CYS320 4.8 0.2 1.0 N A:ALA321 4.9 96.7 1.0 CA A:CYS320 5.0 0.3 1.0

Fluorine binding site 10 out of 36 in the Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:0.2 occ:1.00 F22 B:444900 0.0 0.2 1.0 C19 B:444900 1.3 0.2 1.0 F21 B:444900 2.2 0.8 1.0 F20 B:444900 2.2 0.1 1.0 C16 B:444900 2.3 0.5 1.0 N15 B:444900 2.4 0.8 1.0 CB B:HIS323 3.1 0.8 1.0 CG B:HIS323 3.7 0.3 1.0 S12 B:444900 3.7 0.0 1.0 O14 B:444900 3.8 0.3 1.0 C23 B:444900 3.8 0.5 1.0 O13 B:444900 4.2 0.5 1.0 CA B:HIS323 4.3 0.4 1.0 CD2 B:HIS323 4.3 0.3 1.0 C B:HIS323 4.3 0.6 1.0 O B:HIS323 4.4 0.8 1.0 ND1 B:HIS323 4.4 0.4 1.0 C28 B:444900 4.4 0.4 1.0 CD2 B:PHE378 4.6 97.9 1.0 C24 B:444900 4.7 0.1 1.0 CE2 B:PHE378 4.7 96.0 1.0 N B:LEU324 4.9 85.9 1.0

J.Lu, F.Rastinejad. Crystal Structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma Ligand Binding Domain Complex with 444 To Be Published.