Chlorine in PDB 5lwe: Crystal Structure of the Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon

The structure of Crystal Structure of the Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon, PDB code: 5lwe was solved by C.Oswald, M.Rappas, J.Kean, A.S.Dore, J.C.Errey, K.Bennett, F.Deflorian, J.A.Christopher, A.Jazayeri, J.S.Mason, M.Congreve, R.M.Cooke, F.H.Marshall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.97 / 2.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	62.571, 66.197, 68.424, 74.02, 64.72, 62.29
R / Rfree (%)	21.5 / 24.3

The binding sites of Chlorine atom in the Crystal Structure of the Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon (pdb code 5lwe). 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 Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon, PDB code: 5lwe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon


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 Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:40.8 occ:1.00 CL1 A:79K401 0.0 40.8 1.0 C18 A:79K401 1.8 39.3 1.0 C17 A:79K401 2.8 40.2 1.0 C19 A:79K401 2.8 38.7 1.0 CB A:VAL259 3.7 32.3 1.0 CG2 A:ILE140 3.7 16.7 1.0 CG1 A:VAL259 3.8 31.3 1.0 CG2 A:VAL259 3.8 32.3 1.0 CD1 A:ILE140 3.9 16.7 1.0 CA A:THR256 3.9 39.2 1.0 CD2 A:LEU87 4.0 25.7 1.0 C16 A:79K401 4.1 39.7 1.0 O A:ALA255 4.1 36.8 1.0 C20 A:79K401 4.2 39.4 1.0 OG1 A:THR256 4.2 41.7 1.0 CB A:THR256 4.4 40.2 1.0 CG2 A:THR256 4.4 39.3 1.0 N A:THR256 4.5 38.8 1.0 C A:ALA255 4.5 35.4 1.0 CB A:ILE140 4.6 22.8 1.0 C15 A:79K401 4.7 40.6 1.0 O A:THR256 4.7 35.3 1.0 CG1 A:ILE140 4.8 19.9 1.0 C A:THR256 4.8 38.2 1.0 CG A:LEU87 4.9 24.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon


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 Human Cc Chemokine Receptor Type 9 (CCR9) in Complex with Vercirnon within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:41.1 occ:1.00 CL1 B:79K401 0.0 41.1 1.0 C18 B:79K401 1.8 39.7 1.0 C17 B:79K401 2.8 40.4 1.0 C19 B:79K401 2.8 40.7 1.0 CB B:VAL259 3.6 33.7 1.0 CG2 B:VAL259 3.7 33.7 1.0 CD1 B:ILE140 3.8 28.1 1.0 CG2 B:ILE140 3.8 27.0 1.0 CG1 B:VAL259 3.8 31.3 1.0 CD2 B:LEU87 3.9 29.8 1.0 CA B:THR256 3.9 36.9 1.0 C16 B:79K401 4.1 39.2 1.0 O B:ALA255 4.1 33.5 1.0 C20 B:79K401 4.1 42.6 1.0 OG1 B:THR256 4.4 37.4 1.0 CG2 B:THR256 4.4 32.6 1.0 CB B:THR256 4.5 36.0 1.0 N B:THR256 4.5 38.7 1.0 C B:ALA255 4.5 35.9 1.0 CB B:ILE140 4.6 29.1 1.0 O B:THR256 4.7 31.3 1.0 C15 B:79K401 4.7 42.2 1.0 CG1 B:ILE140 4.7 29.2 1.0 C B:THR256 4.8 32.7 1.0 CG B:LEU87 4.9 28.9 1.0

C.Oswald, M.Rappas, J.Kean, A.S.Dore, J.C.Errey, K.Bennett, F.Deflorian, J.A.Christopher, A.Jazayeri, J.S.Mason, M.Congreve, R.M.Cooke, F.H.Marshall. Intracellular Allosteric Antagonism of the CCR9 Receptor. Nature V. 540 462 2016.
ISSN: ESSN 1476-4687
PubMed: 27926729
DOI: 10.1038/NATURE20606