Chlorine in PDB 8cct: Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A

The structure of Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A, PDB code: 8cct was solved by Q.Derosa, M.Grimaldi, C.Carivenc, A.Boulahtouf, W.Bourguet, P.Balaguer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.06 / 2.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.183, 92.183, 86.587, 90, 90, 90
R / Rfree (%)	20.5 / 26.1

The binding sites of Chlorine atom in the Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A (pdb code 8cct). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A, PDB code: 8cct:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A


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 Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:90.0 occ:1.00 CL17 A:UAI501 0.0 90.0 1.0 C12 A:UAI501 1.8 77.0 1.0 C11 A:UAI501 2.7 71.6 1.0 C13 A:UAI501 2.7 95.4 1.0 O16 A:UAI501 2.9 96.0 1.0 CE A:MET323 3.3 53.8 1.0 CG A:MET323 3.6 52.7 1.0 C A:MET323 3.6 54.8 1.0 CB A:MET323 3.7 56.8 1.0 O A:MET323 3.7 60.5 1.0 N A:LEU324 3.8 59.6 1.0 CD2 A:LEU324 3.9 91.9 1.0 C14 A:UAI501 4.0 93.3 1.0 CG A:LEU324 4.0 87.1 1.0 C10 A:UAI501 4.0 69.3 1.0 SD A:MET323 4.2 91.5 1.0 CA A:MET323 4.2 49.9 1.0 CH2 A:TRP299 4.2 63.4 1.0 CD2 A:HIS327 4.3 50.8 1.0 CZ2 A:TRP299 4.3 68.9 1.0 CA A:LEU324 4.3 63.7 1.0 C15 A:UAI501 4.5 76.3 1.0 CB A:LEU324 4.7 74.7 1.0 OE2 A:GLU321 4.9 104.5 1.0 NE2 A:HIS327 4.9 38.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A


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 Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:91.7 occ:1.00 CL18 A:UAI501 0.0 91.7 1.0 C4 A:UAI501 1.7 65.2 1.0 C5 A:UAI501 2.7 66.2 1.0 C3 A:UAI501 2.7 79.0 1.0 OG A:SER247 2.7 70.5 1.0 O19 A:UAI501 3.0 98.0 1.0 N A:SER247 3.5 46.3 1.0 CG A:MET246 3.7 47.4 1.0 CE A:MET243 3.7 68.3 1.0 O A:MET243 3.7 55.3 1.0 CA A:SER247 3.7 54.3 1.0 CB A:SER247 3.8 48.9 1.0 C2 A:UAI501 4.0 89.6 1.0 C6 A:UAI501 4.0 67.3 1.0 CB A:MET246 4.0 34.6 1.0 C A:MET246 4.1 59.3 1.0 CE2 A:PHE288 4.2 54.4 1.0 CZ A:PHE288 4.2 52.3 1.0 C1 A:UAI501 4.5 79.3 1.0 C9 A:UAI502 4.6 73.1 0.9 C A:MET243 4.6 56.9 1.0 CA A:MET246 4.7 39.4 1.0 O A:MET246 4.7 59.9 1.0 CA A:MET243 4.8 58.3 1.0 CB A:MET243 4.9 77.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:96.1 occ:0.88 CL17 A:UAI502 0.0 96.1 0.9 C12 A:UAI502 1.7 97.7 0.9 C11 A:UAI502 2.7 102.4 0.9 C13 A:UAI502 2.7 93.7 0.9 O16 A:UAI502 2.9 95.2 0.9 CZ A:PHE251 3.0 60.8 1.0 CE2 A:PHE251 3.5 64.4 1.0 CZ A:PHE429 3.5 89.8 1.0 CD1 A:PHE281 3.9 63.9 1.0 CE2 A:PHE429 3.9 90.0 1.0 C14 A:UAI502 4.0 88.9 0.9 C10 A:UAI502 4.0 97.2 0.9 O19 A:UAI501 4.1 98.0 1.0 CE1 A:PHE251 4.1 66.6 1.0 OG A:SER247 4.2 70.5 1.0 CB A:SER247 4.2 48.9 1.0 C15 A:UAI502 4.5 100.1 0.9 CE A:MET425 4.5 62.5 1.0 CE1 A:PHE281 4.6 74.3 1.0 CE1 A:PHE429 4.7 85.8 1.0 CD2 A:PHE251 4.8 64.6 1.0 CG A:PHE281 4.9 63.3 1.0 CB A:PHE281 4.9 53.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Human Pxr Ligand-Binding Domain in Complex with 2,2'-Dichloro Bisphenol A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:118.1 occ:0.88 CL18 A:UAI502 0.0 118.1 0.9 C4 A:UAI502 1.7 109.8 0.9 C5 A:UAI502 2.7 104.0 0.9 C3 A:UAI502 2.7 105.3 0.9 O19 A:UAI502 2.9 109.9 0.9 OG A:SER208 3.0 126.7 1.0 CE1 A:HIS407 3.4 84.9 1.0 CE A:MET323 3.8 53.8 1.0 C2 A:UAI502 4.0 105.0 0.9 C6 A:UAI502 4.0 112.1 0.9 CD2 A:LEU209 4.0 90.0 1.0 C13 A:UAI501 4.0 95.4 1.0 O16 A:UAI501 4.1 96.0 1.0 C14 A:UAI501 4.2 93.3 1.0 ND1 A:HIS407 4.2 85.3 1.0 CB A:SER208 4.3 107.1 1.0 NH1 A:ARG410 4.3 106.4 1.0 NE2 A:HIS407 4.4 64.7 1.0 C1 A:UAI502 4.5 124.4 0.9 N A:LEU209 4.5 116.9 1.0 C12 A:UAI501 4.6 77.0 1.0 CG A:LEU209 4.6 95.2 1.0 C A:SER208 4.6 118.4 1.0 C15 A:UAI501 4.8 76.3 1.0 CA A:LEU209 4.8 116.7 1.0 O A:SER208 4.8 107.4 1.0 C1 A:UAI501 4.9 79.3 1.0 C2 A:UAI501 4.9 89.6 1.0

Q.Derosa, M.Grimaldi, C.Carivenc, A.Boulahtouf, W.Bourguet, P.Balaguer. Crystal Structure of the Hpxr-Lbd in Complex with 2,2'-Dichloro Bisphenol A To Be Published.