Fluorine in PDB 6tp6: Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant, PDB code: 6tp6 was solved by M.Rappas, A.Ali, K.A.Bennett, J.D.Brown, S.J.Bucknell, M.Congreve, R.M.Cooke, G.Cseke, C.De Graaf, A.S.Dore, J.C.Errey, A.Jazayeri, F.H.Marshall, J.S.Mason, R.Mould, J.C.Patel, B.G.Tehan, M.Weir, J.A.Christopher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.99 / 2.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.892, 146.202, 72.328, 90.00, 111.12, 90.00
R / Rfree (%)	21.2 / 24.4

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant (pdb code 6tp6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant, PDB code: 6tp6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant


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 the Orexin-1 Receptor in Complex with Filorexant within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:54.8 occ:1.00 F1 A:NT5401 0.0 54.8 1.0 C10 A:NT5401 1.3 47.6 1.0 C9 A:NT5401 2.4 46.9 1.0 C11 A:NT5401 2.4 44.7 1.0 H111 A:NT5401 2.5 54.8 1.0 H91 A:NT5401 2.6 57.5 1.0 CB A:ALA102 3.4 58.2 1.0 N A:SER103 3.4 52.9 1.0 C A:ALA102 3.4 57.7 1.0 CZ3 A:TRP112 3.4 48.5 1.0 O A:ALA102 3.6 60.5 1.0 N1 A:NT5401 3.6 42.5 1.0 C8 A:NT5401 3.6 47.1 1.0 CA A:SER103 3.7 49.4 1.0 CH2 A:TRP112 3.9 51.6 1.0 CG2 A:VAL106 3.9 55.0 1.0 CG2 A:ILE122 3.9 54.8 1.0 CA A:ALA102 4.0 54.0 1.0 C7 A:NT5401 4.1 40.2 1.0 H243 A:NT5401 4.2 55.3 1.0 CB A:SER103 4.3 47.0 1.0 H81 A:NT5401 4.4 57.8 1.0 O A:CYS99 4.4 59.2 1.0 CE3 A:TRP112 4.6 47.7 1.0 CB A:VAL106 4.7 47.2 1.0 H241 A:NT5401 4.8 55.3 1.0 C24 A:NT5401 5.0 45.1 1.0 C A:SER103 5.0 56.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant


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 the Orexin-1 Receptor in Complex with Filorexant within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:67.3 occ:1.00 F1 B:NT5401 0.0 67.3 1.0 C10 B:NT5401 1.3 61.3 1.0 C9 B:NT5401 2.4 58.6 1.0 C11 B:NT5401 2.4 64.7 1.0 H111 B:NT5401 2.6 78.9 1.0 H91 B:NT5401 2.6 71.5 1.0 N B:SER103 3.0 65.7 1.0 C B:ALA102 3.2 62.5 1.0 CA B:SER103 3.3 65.1 1.0 CB B:ALA102 3.4 56.7 1.0 O B:ALA102 3.5 65.8 1.0 N1 B:NT5401 3.6 61.4 1.0 C8 B:NT5401 3.6 56.1 1.0 CZ3 B:TRP112 3.8 48.8 1.0 CB B:SER103 3.9 69.6 1.0 CA B:ALA102 3.9 55.3 1.0 CG2 B:VAL106 4.0 52.2 1.0 H243 B:NT5401 4.1 89.1 1.0 O3 B:PG4402 4.1 83.0 1.0 C7 B:NT5401 4.1 52.0 1.0 CG2 B:ILE122 4.1 51.0 1.0 O B:CYS99 4.2 68.1 1.0 H241 B:NT5401 4.2 89.1 1.0 CH2 B:TRP112 4.3 51.3 1.0 H81 B:NT5401 4.4 68.5 1.0 C3 B:PG4402 4.4 81.5 1.0 C24 B:NT5401 4.6 73.2 1.0 C B:SER103 4.6 67.6 1.0 CB B:VAL106 4.7 48.8 1.0 OG B:SER103 4.8 75.3 1.0 CE3 B:TRP112 4.9 57.5 1.0 C4 B:PG4402 4.9 83.3 1.0 N B:ALA102 4.9 60.1 1.0

M.Rappas, A.Ali, K.A.Bennett, J.D.Brown, S.J.Bucknell, M.Congreve, R.M.Cooke, G.Cseke, C.De Graaf, A.S.Dore, J.C.Errey, A.Jazayeri, F.H.Marshall, J.S.Mason, R.Mould, J.C.Patel, B.Tehan, M.Weir, J.A.Christopher. Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-Ray Crystallography and Computational Analysis. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31860301
DOI: 10.1021/ACS.JMEDCHEM.9B01787