Chlorine in PDB 6tp3: Crystal Structure of the Orexin-1 Receptor in Complex with Daridorexant

The structure of Crystal Structure of the Orexin-1 Receptor in Complex with Daridorexant, PDB code: 6tp3 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)	25.86 / 3.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.223, 146.423, 73.600, 90.00, 109.55, 90.00
R / Rfree (%)	20.5 / 23

The binding sites of Chlorine atom in the Crystal Structure of the Orexin-1 Receptor in Complex with Daridorexant (pdb code 6tp3). 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 Daridorexant, PDB code: 6tp3:
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 Daridorexant


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 Daridorexant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:92.9 occ:1.00 CL1 A:NS2401 0.0 92.9 1.0 C22 A:NS2401 1.7 83.1 1.0 H211 A:NS2401 2.5 70.8 1.0 C21 A:NS2401 2.5 71.1 1.0 C23 A:NS2401 2.8 85.1 1.0 H261 A:NS2401 3.1 91.4 1.0 H013 A:NS2401 3.3 0.6 1.0 C26 A:NS2401 3.3 91.4 1.0 H262 A:NS2401 3.5 91.4 1.0 CZ3 A:TRP112 3.5 0.5 1.0 N A:SER103 3.7 97.7 1.0 C20 A:NS2401 3.8 90.5 1.0 CA A:SER103 3.8 96.0 1.0 H011 A:NS2401 3.9 0.6 1.0 CG2 A:VAL106 3.9 0.1 1.0 C A:ALA102 4.0 0.7 1.0 CG2 A:ILE122 4.0 76.2 1.0 C01 A:NS2401 4.0 0.5 1.0 CB A:ALA102 4.0 0.2 1.0 C24 A:NS2401 4.0 83.8 1.0 CH2 A:TRP112 4.1 0.0 1.0 O A:ALA102 4.2 0.6 1.0 H263 A:NS2401 4.2 91.4 1.0 CB A:SER103 4.3 97.6 1.0 C19 A:NS2401 4.4 87.7 1.0 O02 A:NS2401 4.4 0.3 1.0 H201 A:NS2401 4.4 90.8 1.0 CB A:VAL106 4.5 0.3 1.0 CE3 A:TRP112 4.5 0.2 1.0 CA A:ALA102 4.7 0.1 1.0 H012 A:NS2401 4.7 0.6 1.0 O A:CYS99 4.7 96.7 1.0 CB A:ILE122 5.0 76.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Orexin-1 Receptor in Complex with Daridorexant


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 Daridorexant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:81.3 occ:1.00 CL1 B:NS2401 0.0 81.3 1.0 C22 B:NS2401 1.7 77.8 1.0 C21 B:NS2401 2.4 76.3 1.0 H211 B:NS2401 2.4 76.2 1.0 C23 B:NS2401 2.8 78.0 1.0 H261 B:NS2401 3.1 83.7 1.0 H013 B:NS2401 3.2 0.8 1.0 C26 B:NS2401 3.3 83.7 1.0 H262 B:NS2401 3.5 83.7 1.0 CZ3 B:TRP112 3.5 0.3 1.0 C20 B:NS2401 3.7 83.8 1.0 H011 B:NS2401 3.9 0.8 1.0 N B:SER103 4.0 87.4 1.0 CG2 B:VAL106 4.0 0.9 1.0 C01 B:NS2401 4.0 0.8 1.0 CG2 B:ILE122 4.0 79.4 1.0 C24 B:NS2401 4.0 78.5 1.0 CA B:SER103 4.0 86.3 1.0 C B:ALA102 4.1 94.2 1.0 CB B:ALA102 4.1 91.9 1.0 CH2 B:TRP112 4.1 0.1 1.0 H263 B:NS2401 4.2 83.7 1.0 O B:ALA102 4.2 95.9 1.0 C19 B:NS2401 4.3 82.9 1.0 O02 B:NS2401 4.3 95.3 1.0 H201 B:NS2401 4.4 83.8 1.0 CB B:SER103 4.5 85.4 1.0 CE3 B:TRP112 4.5 99.8 1.0 CB B:VAL106 4.6 0.6 1.0 H012 B:NS2401 4.7 0.8 1.0 CA B:ALA102 4.7 91.0 1.0 O B:CYS99 4.7 93.1 1.0 CB B:ILE122 5.0 78.8 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