Chlorine in PDB 6tpj: Crystal Structure of the Orexin-2 Receptor in Complex with Suvorexant at 2.76 A Resolution

The structure of Crystal Structure of the Orexin-2 Receptor in Complex with Suvorexant at 2.76 A Resolution, PDB code: 6tpj 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)	47.70 / 2.74
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.325, 76.247, 82.737, 89.99, 85.25, 89.97
R / Rfree (%)	20.7 / 25.4

The binding sites of Chlorine atom in the Crystal Structure of the Orexin-2 Receptor in Complex with Suvorexant at 2.76 A Resolution (pdb code 6tpj). 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-2 Receptor in Complex with Suvorexant at 2.76 A Resolution, PDB code: 6tpj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Orexin-2 Receptor in Complex with Suvorexant at 2.76 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-2 Receptor in Complex with Suvorexant at 2.76 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1202 b:36.3 occ:1.00 CL1 A:SUV1202 0.0 36.3 1.0 C5 A:SUV1202 1.7 42.9 1.0 C4 A:SUV1202 2.7 45.8 1.0 C6 A:SUV1202 2.7 47.4 1.0 H2 A:SUV1202 2.8 56.9 1.0 H1 A:SUV1202 2.8 54.9 1.0 CA A:THR111 3.5 20.9 1.0 N A:THR111 3.5 20.0 1.0 C A:ALA110 3.6 28.2 1.0 O A:ALA110 3.6 31.5 1.0 OG1 A:THR111 3.6 25.4 1.0 CG2 A:VAL114 3.6 17.5 1.0 CZ3 A:TRP120 3.7 23.0 1.0 CB A:ALA110 3.9 15.1 1.0 C3 A:SUV1202 4.0 50.4 1.0 C7 A:SUV1202 4.0 45.8 1.0 CB A:VAL114 4.1 17.6 1.0 CB A:THR111 4.2 21.7 1.0 H18 A:SUV1202 4.3 49.3 1.0 CA A:ALA110 4.4 15.1 1.0 C8 A:SUV1202 4.4 48.7 1.0 CH2 A:TRP120 4.5 22.4 1.0 H19 A:SUV1202 4.5 49.3 1.0 CE3 A:TRP120 4.5 26.3 1.0 CG1 A:VAL114 4.6 18.5 1.0 C A:THR111 4.7 26.9 1.0 H3 A:SUV1202 4.7 55.0 1.0 C29 A:SUV1202 4.8 41.1 1.0 CG2 A:ILE130 4.8 14.9 1.0 O A:CYS107 4.9 19.6 1.0 CG2 A:THR111 4.9 18.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Orexin-2 Receptor in Complex with Suvorexant at 2.76 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-2 Receptor in Complex with Suvorexant at 2.76 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2101 b:44.0 occ:1.00 CL1 B:SUV2101 0.0 44.0 1.0 C5 B:SUV2101 1.7 45.3 1.0 C4 B:SUV2101 2.7 44.9 1.0 C6 B:SUV2101 2.7 47.0 1.0 H1 B:SUV2101 2.8 53.9 1.0 H2 B:SUV2101 2.8 56.4 1.0 CA B:THR111 3.6 17.2 1.0 CG2 B:VAL114 3.6 26.5 1.0 O B:ALA110 3.6 33.6 1.0 N B:THR111 3.7 30.9 1.0 C B:ALA110 3.7 30.7 1.0 CZ3 B:TRP120 3.7 22.1 1.0 OG1 B:THR111 3.7 34.3 1.0 CB B:VAL114 4.0 24.3 1.0 C3 B:SUV2101 4.0 42.6 1.0 C7 B:SUV2101 4.0 44.4 1.0 H18 B:SUV2101 4.1 51.4 1.0 CB B:ALA110 4.1 17.9 1.0 CB B:THR111 4.2 16.6 1.0 H19 B:SUV2101 4.2 51.4 1.0 C8 B:SUV2101 4.4 43.6 1.0 CG1 B:VAL114 4.5 20.1 1.0 CE3 B:TRP120 4.5 20.9 1.0 CH2 B:TRP120 4.5 27.3 1.0 CA B:ALA110 4.6 26.1 1.0 C29 B:SUV2101 4.6 42.9 1.0 H3 B:SUV2101 4.7 53.2 1.0 C B:THR111 4.8 19.1 1.0 H20 B:SUV2101 4.9 51.4 1.0 CG2 B:THR111 4.9 16.9 1.0 O B:HOH2220 4.9 20.2 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