Bromine 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:

Fluorine	(F)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865, PDB code: 6tos:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br 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:Br401 b:60.1 occ:1.00 BR1 A:NRE401 0.0 60.1 1.0 C23 A:NRE401 1.9 50.8 1.0 C22 A:NRE401 2.8 44.0 1.0 C24 A:NRE401 2.9 44.0 1.0 H49 A:NRE401 2.9 44.0 1.0 H50 A:NRE401 3.0 44.0 1.0 N A:SER103 3.4 36.0 1.0 CB A:ALA102 3.6 41.0 1.0 CA A:SER103 3.7 34.3 1.0 C A:ALA102 3.7 42.1 1.0 O A:CYS99 3.8 37.6 1.0 CG2 A:ILE122 3.8 39.8 1.0 H32 A:NRE401 3.9 44.0 1.0 CB A:SER103 3.9 36.7 1.0 C21 A:NRE401 4.1 44.0 1.0 N25 A:NRE401 4.1 47.7 1.0 CZ3 A:TRP112 4.2 40.2 1.0 O A:HOH560 4.2 55.7 1.0 O A:ALA102 4.2 42.3 1.0 CA A:ALA102 4.3 40.5 1.0 CH2 A:TRP112 4.4 41.0 1.0 C6 A:NRE401 4.5 44.0 1.0 C20 A:NRE401 4.6 46.9 1.0 C A:CYS99 4.7 40.0 1.0 H48 A:NRE401 4.8 44.0 1.0 H31 A:NRE401 4.8 44.0 1.0 OH A:TYR348 4.8 34.8 1.0 OG A:SER103 4.9 45.2 1.0 CG2 A:VAL106 4.9 39.1 1.0 CA A:CYS99 5.0 39.2 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br401 b:64.1 occ:1.00 BR1 B:NRE401 0.0 64.1 1.0 C23 B:NRE401 1.9 51.8 1.0 C24 B:NRE401 2.9 44.0 1.0 C22 B:NRE401 2.9 44.0 1.0 H50 B:NRE401 2.9 44.0 1.0 H49 B:NRE401 3.0 44.0 1.0 N B:SER103 3.4 37.0 1.0 CA B:SER103 3.6 36.6 1.0 CB B:SER103 3.6 39.0 1.0 CB B:ALA102 3.7 38.2 1.0 C B:ALA102 3.8 42.0 1.0 O B:CYS99 3.8 41.4 1.0 CG2 B:ILE122 3.9 39.2 1.0 CZ3 B:TRP112 4.1 39.9 1.0 C21 B:NRE401 4.1 44.0 1.0 N25 B:NRE401 4.1 44.9 1.0 H32 B:NRE401 4.2 44.0 1.0 O B:HOH552 4.3 53.8 1.0 O B:ALA102 4.3 42.0 1.0 CA B:ALA102 4.4 38.0 1.0 OG B:SER103 4.5 50.0 1.0 CH2 B:TRP112 4.5 40.4 1.0 OH B:TYR348 4.6 35.9 1.0 C20 B:NRE401 4.6 45.7 1.0 C6 B:NRE401 4.7 44.0 1.0 C B:CYS99 4.8 42.2 1.0 H48 B:NRE401 4.9 44.0 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