Chlorine in PDB 8f5y: Crystal Structure of Pregnane X Receptor Ligand Binding Domain Complexed with JQ1

All present enzymatic activity of Crystal Structure of Pregnane X Receptor Ligand Binding Domain Complexed with JQ1:
2.3.1.48;

The structure of Crystal Structure of Pregnane X Receptor Ligand Binding Domain Complexed with JQ1, PDB code: 8f5y was solved by A.D.Huber, S.Poudel, J.Seetharaman, D.J.Miller, T.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.61 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.547, 82.562, 103.669, 90, 90, 90
R / Rfree (%)	20.7 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of Pregnane X Receptor Ligand Binding Domain Complexed with JQ1 (pdb code 8f5y). 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 Pregnane X Receptor Ligand Binding Domain Complexed with JQ1, PDB code: 8f5y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Pregnane X Receptor Ligand Binding Domain Complexed with JQ1


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 Pregnane X Receptor Ligand Binding Domain Complexed with JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:124.8 occ:1.00 CLAH A:JQ1501 0.0 124.8 1.0 CAU A:JQ1501 1.7 103.1 1.0 CAJ A:JQ1501 2.6 93.2 1.0 CAI A:JQ1501 2.7 95.9 1.0 O A:ASP205 2.8 62.5 1.0 OG A:SER208 3.3 79.9 1.0 C A:ASP205 3.5 55.9 1.0 CD A:ARG410 3.7 68.9 1.0 CAL A:JQ1501 3.9 92.9 1.0 CAK A:JQ1501 3.9 85.6 1.0 NH1 A:ARG410 4.0 75.5 1.0 CA A:LEU206 4.2 51.6 1.0 N A:LEU206 4.2 52.3 1.0 CA A:ASP205 4.4 60.8 1.0 CD1 A:LEU209 4.4 76.0 1.0 CAW A:JQ1501 4.4 95.5 1.0 CB A:ASP205 4.4 51.8 1.0 CD2 A:LEU206 4.6 53.8 1.0 CB A:SER208 4.6 62.8 1.0 CB A:ARG410 4.7 45.7 1.0 NE A:ARG410 4.7 67.3 1.0 CG A:ARG410 4.7 59.5 1.0 CD1 A:ILE414 4.8 39.4 1.0 CZ A:ARG410 4.8 70.4 1.0 C A:LEU206 4.9 62.1 1.0 CB A:LEU209 5.0 82.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Pregnane X Receptor Ligand Binding Domain Complexed with JQ1


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 Pregnane X Receptor Ligand Binding Domain Complexed with JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:112.3 occ:1.00 CLAH B:JQ1501 0.0 112.3 1.0 CAU B:JQ1501 1.7 98.9 1.0 CAJ B:JQ1501 2.7 85.8 1.0 CAI B:JQ1501 2.7 100.8 1.0 CD B:GLU321 3.7 88.5 1.0 OE2 B:GLU321 3.9 88.7 1.0 OE1 B:GLU321 3.9 93.3 1.0 CAL B:JQ1501 4.0 79.5 1.0 CAK B:JQ1501 4.0 96.3 1.0 CG B:GLU321 4.0 64.9 1.0 NE2 B:HIS407 4.4 89.9 1.0 CAW B:JQ1501 4.5 84.1 1.0

A.D.Huber, S.Poudel, J.Wu, D.J.Miller, W.Lin, L.Yang, M.N.Bwayi, M.A.Rimmer, R.R.F.Gee, J.Seetharaman, S.C.Chai, T.Chen. A Bromodomain-Independent Mechanism of Gene Regulation By the Bet Inhibitor JQ1: Direct Activation of Nuclear Receptor Pxr. Nucleic Acids Res. 2023.
ISSN: ESSN 1362-4962
PubMed: 38084912
DOI: 10.1093/NAR/GKAD1175