Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Orexin-1 Receptor in Complex with Filorexant, PDB code: 6tp6:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl410 b:68.3 occ:1.00 N A:CYS202 3.5 54.0 1.0 O A:CYS202 3.5 66.5 1.0 CG1 A:VAL106 4.0 36.6 1.0 C A:SER111 4.1 63.7 1.0 CA A:SER111 4.2 68.0 1.0 N A:TRP112 4.2 62.0 1.0 CA A:VAL201 4.2 67.6 1.0 C A:CYS202 4.3 62.3 1.0 CA A:CYS202 4.3 54.1 1.0 N A:SER111 4.3 71.2 1.0 C A:VAL201 4.4 62.0 1.0 CB A:VAL201 4.4 65.6 1.0 O A:SER111 4.5 61.3 1.0 O A:GLU110 4.5 59.7 1.0 CB A:CYS202 4.5 59.0 1.0 C A:GLU110 4.5 62.2 1.0 CB A:TRP112 4.5 53.7 1.0 CA A:TRP112 4.7 60.4 1.0 CG1 A:VAL201 4.8 67.2 1.0 CG2 A:VAL106 4.9 55.0 1.0 CE3 A:TRP112 4.9 47.7 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