Fluorine in PDB 6tos: Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865, PDB code: 6tos 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)	30.47 / 2.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.692, 146.190, 71.508, 90.00, 112.43, 90.00
R / Rfree (%)	19.3 / 21.8

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865 also contains other interesting chemical elements:

Bromine	(Br)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865 (pdb code 6tos). 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 GSK1059865, PDB code: 6tos:
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 GSK1059865


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 GSK1059865 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.0 occ:1.00 F27 A:NRE401 0.0 51.0 1.0 C4 A:NRE401 1.3 46.8 1.0 H29 A:NRE401 2.3 44.0 1.0 C5 A:NRE401 2.3 43.9 1.0 C3 A:NRE401 2.4 47.5 1.0 H31 A:NRE401 2.5 44.0 1.0 C1 A:NRE401 2.8 44.0 1.0 H30 A:NRE401 2.9 44.0 1.0 O2 A:NRE401 2.9 48.8 1.0 CD A:GLN126 3.5 50.1 1.0 C6 A:NRE401 3.6 44.0 1.0 OE1 A:GLN126 3.6 43.2 1.0 C8 A:NRE401 3.7 43.5 1.0 CG1 A:VAL347 3.7 36.3 1.0 CB A:VAL347 3.7 36.8 1.0 NE2 A:GLN126 3.7 43.1 1.0 H28 A:NRE401 3.7 44.0 1.0 OH A:TYR348 3.8 34.8 1.0 CG2 A:VAL347 3.8 36.3 1.0 CG A:GLN126 3.9 27.9 1.0 CZ A:TYR348 4.0 38.8 1.0 C7 A:NRE401 4.1 44.0 1.0 O A:HIS344 4.3 35.2 1.0 CE2 A:TYR348 4.3 32.8 1.0 H32 A:NRE401 4.3 44.0 1.0 CA A:HIS344 4.4 33.9 1.0 CD2 A:HIS344 4.4 41.7 1.0 CB A:HIS344 4.7 35.0 1.0 CE1 A:TYR348 4.7 32.6 1.0 H44 A:NRE401 4.7 44.0 1.0 CG A:HIS344 4.8 39.5 1.0 C A:HIS344 4.8 37.7 1.0 C9 A:NRE401 4.9 42.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865


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 GSK1059865 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:54.8 occ:1.00 F27 B:NRE401 0.0 54.8 1.0 C4 B:NRE401 1.3 48.5 1.0 C5 B:NRE401 2.3 44.0 1.0 C3 B:NRE401 2.4 48.0 1.0 H31 B:NRE401 2.5 44.0 1.0 H28 B:NRE401 2.6 44.0 1.0 H29 B:NRE401 2.8 44.0 1.0 C1 B:NRE401 2.9 44.0 1.0 O2 B:NRE401 3.0 49.7 1.0 NE2 B:GLN126 3.2 53.5 1.0 CD B:GLN126 3.2 55.3 1.0 CG1 B:VAL347 3.3 37.9 1.0 OE1 B:GLN126 3.5 49.0 1.0 CB B:VAL347 3.6 38.4 1.0 C6 B:NRE401 3.6 44.0 1.0 C8 B:NRE401 3.7 43.0 1.0 CG2 B:VAL347 3.7 38.2 1.0 CG B:GLN126 3.7 35.3 1.0 H30 B:NRE401 3.9 44.0 1.0 OH B:TYR348 4.1 35.9 1.0 C7 B:NRE401 4.1 44.0 1.0 CZ B:TYR348 4.2 37.9 1.0 H32 B:NRE401 4.4 44.0 1.0 CE2 B:TYR348 4.4 35.2 1.0 H44 B:NRE401 4.6 44.0 1.0 O B:HIS344 4.6 40.5 1.0 CA B:HIS344 4.8 36.1 1.0 CE1 B:TYR348 4.8 35.9 1.0 C9 B:NRE401 4.9 41.4 1.0 CD2 B:HIS344 5.0 41.4 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