Chlorine in PDB 6v9s: Structure-Based Development of Subtype-Selective Orexin 1 Receptor Antagonists

The structure of Structure-Based Development of Subtype-Selective Orexin 1 Receptor Antagonists, PDB code: 6v9s was solved by J.Hellmann, M.Drabek, J.Yin, H.Huebner, F.Kraus, T.Proell, D.Weikert, P.Kolb, D.M.Rosenbaum, P.Gmeiner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.88 / 3.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.661, 66.341, 182.461, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 27.3

The binding sites of Chlorine atom in the Structure-Based Development of Subtype-Selective Orexin 1 Receptor Antagonists (pdb code 6v9s). 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 Structure-Based Development of Subtype-Selective Orexin 1 Receptor Antagonists, PDB code: 6v9s:

Chlorine binding site 1 out of 1 in the Structure-Based Development of Subtype-Selective Orexin 1 Receptor Antagonists


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Development of Subtype-Selective Orexin 1 Receptor Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:57.0 occ:1.00 CL A:JHC1201 0.0 57.0 1.0 C22 A:JHC1201 1.7 56.2 1.0 C23 A:JHC1201 2.7 54.5 1.0 C21 A:JHC1201 2.7 55.8 1.0 N A:SER103 3.4 43.2 1.0 C A:ALA102 3.4 47.7 1.0 CZ3 A:TRP112 3.4 55.3 1.0 O A:ALA102 3.6 49.5 1.0 CB A:ALA102 3.6 44.0 1.0 OG A:SER103 3.6 44.9 1.0 CA A:SER103 3.6 46.4 1.0 C20 A:JHC1201 4.0 56.6 1.0 C24 A:JHC1201 4.0 55.4 1.0 CH2 A:TRP112 4.1 53.5 1.0 CG2 A:VAL106 4.1 49.6 1.0 CA A:ALA102 4.1 45.0 1.0 CB A:SER103 4.2 46.6 1.0 C25 A:JHC1201 4.5 53.8 1.0 CB A:VAL106 4.5 53.1 1.0 CE3 A:TRP112 4.5 55.8 1.0 O A:CYS99 4.6 48.6 1.0 CG2 A:ILE122 4.8 49.7 1.0 C A:SER103 4.9 48.7 1.0

J.Hellmann, M.Drabek, J.Yin, J.Gunera, T.Proll, F.Kraus, C.J.Langmead, H.Hubner, D.Weikert, P.Kolb, D.M.Rosenbaum, P.Gmeiner. Structure-Based Development of A Subtype-Selective Orexin 1 Receptor Antagonist. Proc.Natl.Acad.Sci.Usa V. 117 18059 2020.
ISSN: ESSN 1091-6490
PubMed: 32669442
DOI: 10.1073/PNAS.2002704117