Sodium 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
Bromine	(Br)	2 atoms

The binding sites of Sodium 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 Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of the Orexin-1 Receptor in Complex with GSK1059865, PDB code: 6tos:

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


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na 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:Na419 b:71.8 occ:1.00 OD1 A:ASP92 2.4 54.1 1.0 OH A:TYR311 2.9 45.5 1.0 ND2 A:ASN350 3.0 49.3 1.0 CG A:ASP92 3.1 53.1 1.0 OD2 A:ASP92 3.2 54.8 1.0 O A:HOH516 3.4 53.2 1.0 CZ A:TYR311 3.8 44.2 1.0 CE1 A:TYR311 3.9 37.5 1.0 CE2 A:PHE307 4.0 38.4 1.0 CB A:ALA133 4.0 31.7 1.0 CG A:ASN350 4.1 55.5 1.0 CD2 A:PHE307 4.3 36.2 1.0 CB A:ASN350 4.3 40.6 1.0 O A:HOH538 4.3 43.4 1.0 OG A:SER351 4.4 57.2 1.0 ND2 A:ASN354 4.6 44.7 1.0 CB A:ASP92 4.6 46.4 1.0 CD1 A:LEU88 4.6 48.3 1.0 N A:SER351 4.6 41.2 1.0 O A:VAL347 4.8 40.0 1.0 C A:ASN350 4.9 43.6 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