Chlorine in PDB 6to7: Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution, PDB code: 6to7 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)	44.38 / 2.26
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.900, 158.470, 183.620, 90.00, 95.31, 90.00
R / Rfree (%)	18.6 / 21.1

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution (pdb code 6to7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution, PDB code: 6to7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution


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 Suvorexant at 2.29 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.1 occ:1.00 CL1 A:SUV401 0.0 46.1 1.0 C5 A:SUV401 1.7 37.8 1.0 C4 A:SUV401 2.7 34.6 1.0 C6 A:SUV401 2.7 34.0 1.0 O A:HOH554 3.4 32.4 1.0 CZ3 A:TRP112 3.5 37.4 1.0 N A:SER103 3.5 32.9 1.0 C A:ALA102 3.6 36.9 1.0 CA A:SER103 3.6 32.5 1.0 O A:ALA102 3.6 37.8 1.0 CG2 A:VAL106 3.6 39.9 1.0 CB A:ALA102 4.0 32.1 1.0 C3 A:SUV401 4.0 31.3 1.0 C7 A:SUV401 4.0 30.1 1.0 CB A:SER103 4.1 36.7 1.0 CB A:VAL106 4.1 39.8 1.0 O A:HOH583 4.2 36.4 1.0 CH2 A:TRP112 4.3 37.9 1.0 CA A:ALA102 4.4 31.7 1.0 CE3 A:TRP112 4.5 36.3 1.0 C8 A:SUV401 4.5 30.4 1.0 CG2 A:ILE122 4.7 31.7 1.0 CG1 A:VAL106 4.8 39.5 1.0 C29 A:SUV401 4.8 18.8 1.0 C A:SER103 4.9 37.3 1.0 O A:CYS99 4.9 34.5 1.0 OG A:SER103 4.9 44.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Orexin-1 Receptor in Complex with Suvorexant at 2.29 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:46.5 occ:1.00 CL1 B:SUV401 0.0 46.5 1.0 C5 B:SUV401 1.7 46.0 1.0 C4 B:SUV401 2.7 44.2 1.0 C6 B:SUV401 2.7 43.0 1.0 CZ3 B:TRP112 3.5 37.9 1.0 N B:SER103 3.5 33.5 1.0 C B:ALA102 3.5 36.7 1.0 O B:ALA102 3.6 36.9 1.0 CA B:SER103 3.6 32.6 1.0 CG2 B:VAL106 3.6 39.4 1.0 O B:HOH541 3.8 23.1 1.0 C3 B:SUV401 4.0 41.9 1.0 CB B:ALA102 4.0 34.1 1.0 C7 B:SUV401 4.0 40.1 1.0 CB B:VAL106 4.1 39.5 1.0 CB B:SER103 4.2 33.9 1.0 O B:HOH564 4.2 21.2 1.0 CH2 B:TRP112 4.2 38.3 1.0 CA B:ALA102 4.4 33.5 1.0 CE3 B:TRP112 4.5 37.0 1.0 C8 B:SUV401 4.5 38.3 1.0 O B:HOH543 4.5 42.8 1.0 CG2 B:ILE122 4.7 29.5 1.0 CG1 B:VAL106 4.7 38.5 1.0 C B:SER103 4.8 38.1 1.0 C29 B:SUV401 4.9 26.5 1.0 O B:CYS99 4.9 36.3 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