Chlorine in PDB 6hty: Pxr in Complex with P2X4 Inhibitor Compound 25

All present enzymatic activity of Pxr in Complex with P2X4 Inhibitor Compound 25:
2.3.1.48;

The structure of Pxr in Complex with P2X4 Inhibitor Compound 25, PDB code: 6hty was solved by R.C.Hillig, V.Puetter, S.Werner, S.Mesch, A.Laux-Biehlmann, N.Braeuer, H.Dahloef, J.Klint, A.Ter Laak, E.Pook, I.Neagoe, R.Nubbemeyer, S.Schulz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.15 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.417, 88.616, 104.929, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.6

The binding sites of Chlorine atom in the Pxr in Complex with P2X4 Inhibitor Compound 25 (pdb code 6hty). 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 Pxr in Complex with P2X4 Inhibitor Compound 25, PDB code: 6hty:

Chlorine binding site 1 out of 1 in the Pxr in Complex with P2X4 Inhibitor Compound 25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pxr in Complex with P2X4 Inhibitor Compound 25 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.0 occ:1.00 CL1 B:GRH501 0.0 0.0 1.0 C25 B:GRH501 1.7 0.7 1.0 C24 B:GRH501 2.6 0.1 1.0 C26 B:GRH501 2.8 0.1 1.0 CD1 B:ILE414 3.4 64.7 1.0 C23 B:GRH501 4.0 0.9 1.0 C27 B:GRH501 4.1 0.6 1.0 C28 B:GRH501 4.5 0.8 1.0 CA B:LEU411 4.6 63.9 1.0 C6 B:GRH501 4.7 0.1 1.0 CZ B:PHE420 4.8 61.6 1.0 N B:LEU411 4.8 58.3 1.0 NE2 B:HIS407 4.8 69.5 1.0 CD2 B:HIS407 4.8 70.5 1.0 CG1 B:ILE414 4.8 66.2 1.0 CB B:LEU411 4.9 67.1 1.0 CD2 B:LEU206 4.9 88.7 1.0 CB B:ARG410 5.0 71.5 1.0 O22 B:GRH501 5.0 0.5 1.0

S.Werner, S.Mesch, R.C.Hillig, A.M.Ter Laak, J.Klint, I.Neagoe, A.Laux-Biehlmann, H.Dahllof, N.Braeuer, V.Puetter, R.Nubbemeyer, S.Schulz, M.Bairlein, T.M.Zollner, A.Steinmeyer. Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-Sulfamoylphenyl]-2-Phenylacetamide (Bay-1797) and Structure- Guided Amelioration of Its CYP3A4 Induction Profile. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31746599
DOI: 10.1021/ACS.JMEDCHEM.9B01304