Chlorine in PDB 4x1g: Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor

The structure of Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor, PDB code: 4x1g was solved by V.Delfosse, T.Huet, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.72 / 2.25
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.340, 91.340, 85.490, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.8

The binding sites of Chlorine atom in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor (pdb code 4x1g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor, PDB code: 4x1g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


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 Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:68.6 occ:1.00 CL1 A:3WG502 0.0 68.6 1.0 C12 A:3WG502 1.7 70.3 1.0 C18 A:3WG502 2.7 67.0 1.0 C14 A:3WG502 2.8 71.0 1.0 C10 A:3WG502 2.9 63.5 1.0 CL8 A:3WG502 3.3 63.4 1.0 CL4 A:3WG502 3.4 71.3 1.0 C15 A:3WG502 3.6 65.0 1.0 CG A:MET323 3.6 32.7 1.0 CL3 A:3WG502 3.6 63.2 1.0 CL5 A:3WG502 3.8 59.5 1.0 C19 A:3WG502 3.8 63.2 1.0 C13 A:3WG502 4.0 72.9 1.0 C11 A:3WG502 4.1 61.0 1.0 CE A:MET323 4.2 45.6 1.0 SD A:MET323 4.4 55.7 1.0 CAB A:3WF501 4.4 43.9 1.0 CB A:MET323 4.8 26.4 1.0 NE2 A:HIS407 4.8 47.5 1.0 CH2 A:TRP299 4.9 30.9 1.0 C17 A:3WG502 4.9 56.0 1.0 OE1 A:GLN285 5.0 32.0 1.0

Chlorine binding site 2 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


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 Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:58.5 occ:1.00 CL2 A:3WG502 0.0 58.5 1.0 C13 A:3WG502 1.7 72.9 1.0 C19 A:3WG502 2.8 63.2 1.0 C11 A:3WG502 2.9 61.0 1.0 C14 A:3WG502 2.9 71.0 1.0 CL9 A:3WG502 3.3 54.9 1.0 CL4 A:3WG502 3.5 71.3 1.0 CD2 A:TYR306 3.6 24.3 1.0 CL3 A:3WG502 3.7 63.2 1.0 C16 A:3WG502 3.7 61.9 1.0 CG A:TYR306 3.8 27.2 1.0 CE2 A:TYR306 3.9 27.2 1.0 C18 A:3WG502 3.9 67.0 1.0 CL6 A:3WG502 4.0 40.0 1.0 CE A:MET243 4.1 43.5 1.0 C12 A:3WG502 4.1 70.3 1.0 C10 A:3WG502 4.1 63.5 1.0 CD1 A:TYR306 4.2 30.4 1.0 CG A:MET243 4.2 31.9 1.0 CZ A:TYR306 4.3 30.4 1.0 CB A:TYR306 4.3 24.8 1.0 CE1 A:TYR306 4.5 29.6 1.0 SD A:MET243 4.6 43.8 1.0 CG2 A:VAL211 4.8 34.6 1.0 C17 A:3WG502 5.0 56.0 1.0

Chlorine binding site 3 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


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 Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:63.2 occ:1.00 CL3 A:3WG502 0.0 63.2 1.0 C14 A:3WG502 1.8 71.0 1.0 C13 A:3WG502 2.9 72.9 1.0 C12 A:3WG502 2.9 70.3 1.0 CL4 A:3WG502 3.0 71.3 1.0 C10 A:3WG502 3.1 63.5 1.0 C11 A:3WG502 3.2 61.0 1.0 CE A:MET243 3.5 43.5 1.0 CL1 A:3WG502 3.6 68.6 1.0 CL2 A:3WG502 3.7 58.5 1.0 SD A:MET243 3.8 43.8 1.0 O A:HOH708 3.9 46.0 1.0 C19 A:3WG502 4.0 63.2 1.0 C18 A:3WG502 4.0 67.0 1.0 CG2 A:VAL211 4.3 34.6 1.0 O A:LEU209 4.4 47.5 1.0 CAB A:3WF501 4.5 43.9 1.0 C15 A:3WG502 4.6 65.0 1.0 CAL A:3WF501 4.7 39.4 1.0 C16 A:3WG502 4.7 61.9 1.0 CB A:LEU209 4.9 49.7 1.0 CG1 A:VAL211 4.9 30.9 1.0 CG A:MET243 4.9 31.9 1.0

Chlorine binding site 4 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


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 Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:71.3 occ:1.00 CL4 A:3WG502 0.0 71.3 1.0 C14 A:3WG502 1.8 71.0 1.0 C13 A:3WG502 2.8 72.9 1.0 C12 A:3WG502 2.8 70.3 1.0 C19 A:3WG502 2.8 63.2 1.0 C18 A:3WG502 2.9 67.0 1.0 CL3 A:3WG502 3.0 63.2 1.0 CZ3 A:TRP299 3.2 28.0 1.0 CL1 A:3WG502 3.4 68.6 1.0 CL2 A:3WG502 3.5 58.5 1.0 CE3 A:TRP299 3.5 27.3 1.0 CH2 A:TRP299 3.6 30.9 1.0 CL9 A:3WG502 3.8 54.9 1.0 CL8 A:3WG502 3.9 63.4 1.0 CG1 A:VAL211 4.0 30.9 1.0 C10 A:3WG502 4.1 63.5 1.0 C11 A:3WG502 4.1 61.0 1.0 CD2 A:TRP299 4.1 31.6 1.0 CZ2 A:TRP299 4.2 23.6 1.0 CE2 A:TRP299 4.4 34.1 1.0 CG2 A:VAL211 4.6 34.6 1.0 CB A:TYR306 4.8 24.8 1.0 CB A:VAL211 4.9 33.8 1.0

Chlorine binding site 5 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:59.5 occ:1.00 CL5 A:3WG502 0.0 59.5 1.0 C15 A:3WG502 1.9 65.0 1.0 C10 A:3WG502 2.7 63.5 1.0 C17 A:3WG502 2.9 56.0 1.0 CD2 A:HIS407 3.5 44.3 1.0 C12 A:3WG502 3.6 70.3 1.0 CE1 A:PHE281 3.6 39.5 1.0 CAB A:3WF501 3.7 43.9 1.0 CE A:MET323 3.7 45.6 1.0 CL1 A:3WG502 3.8 68.6 1.0 CZ A:PHE281 3.8 30.1 1.0 CL7 A:3WG502 3.8 62.0 1.0 C11 A:3WG502 4.0 61.0 1.0 NE2 A:GLN285 4.0 40.4 1.0 NE2 A:HIS407 4.0 47.5 1.0 C16 A:3WG502 4.0 61.9 1.0 CAK A:3WF501 4.1 43.8 1.0 C18 A:3WG502 4.3 67.0 1.0 CAQ A:3WF501 4.5 37.8 1.0 CAS A:3WF501 4.6 37.5 1.0 CAR A:3WF501 4.6 38.3 1.0 CG A:HIS407 4.6 42.9 1.0 CAG A:3WF501 4.7 46.4 1.0 CD A:GLN285 4.7 37.0 1.0 CL8 A:3WG502 4.8 63.4 1.0 CAV A:3WF501 4.8 41.1 1.0 CAN A:3WF501 4.9 37.7 1.0 OE1 A:GLN285 4.9 32.0 1.0 CD1 A:PHE281 4.9 36.5 1.0 CAP A:3WF501 4.9 40.2 1.0 C14 A:3WG502 4.9 71.0 1.0

Chlorine binding site 6 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:40.0 occ:1.00 CL6 A:3WG502 0.0 40.0 1.0 C16 A:3WG502 1.9 61.9 1.0 C17 A:3WG502 2.8 56.0 1.0 C11 A:3WG502 2.9 61.0 1.0 O A:MET243 3.3 26.0 1.0 CL7 A:3WG502 3.4 62.0 1.0 C13 A:3WG502 3.8 72.9 1.0 CG A:MET246 3.9 19.6 1.0 N A:SER247 3.9 22.2 1.0 CB A:MET243 4.0 24.9 1.0 CB A:SER247 4.0 19.3 1.0 CL2 A:3WG502 4.0 58.5 1.0 CA A:MET243 4.0 26.5 1.0 C A:MET243 4.0 23.1 1.0 C15 A:3WG502 4.0 65.0 1.0 CB A:MET246 4.1 21.6 1.0 C10 A:3WG502 4.1 63.5 1.0 CG A:MET243 4.2 31.9 1.0 CA A:SER247 4.3 25.4 1.0 C19 A:3WG502 4.3 63.2 1.0 CE2 A:PHE288 4.6 28.2 1.0 C A:MET246 4.6 24.1 1.0 CZ A:PHE288 4.7 27.9 1.0 CL9 A:3WG502 4.7 54.9 1.0 OG A:SER247 4.8 31.8 1.0 CAI A:3WF501 4.9 34.4 1.0 CA A:MET246 4.9 24.5 1.0 CAH A:3WF501 5.0 37.6 1.0

Chlorine binding site 7 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:62.0 occ:1.00 CL7 A:3WG502 0.0 62.0 1.0 C17 A:3WG502 1.9 56.0 1.0 C16 A:3WG502 2.7 61.9 1.0 C15 A:3WG502 2.8 65.0 1.0 CL6 A:3WG502 3.4 40.0 1.0 NE2 A:GLN285 3.6 40.4 1.0 SG A:CYS284 3.7 26.1 0.6 CL5 A:3WG502 3.8 59.5 1.0 CB A:SER247 3.8 19.3 1.0 CE2 A:PHE288 3.8 28.2 1.0 C11 A:3WG502 4.0 61.0 1.0 C10 A:3WG502 4.0 63.5 1.0 CE1 A:PHE281 4.4 39.5 1.0 CD2 A:PHE288 4.5 26.2 1.0 CA A:SER247 4.5 25.4 1.0 CAH A:3WF501 4.7 37.6 1.0 CAO A:3WF501 4.7 43.1 1.0 CD1 A:PHE281 4.8 36.5 1.0 C18 A:3WG502 4.9 67.0 1.0 OAC A:3WF501 4.9 41.5 1.0 CZ A:PHE288 4.9 27.9 1.0 CD A:GLN285 4.9 37.0 1.0 C19 A:3WG502 4.9 63.2 1.0 CB A:CYS284 4.9 25.1 0.6 CB A:CYS284 5.0 25.0 0.4 OG A:SER247 5.0 31.8 1.0

Chlorine binding site 8 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:63.4 occ:1.00 CL8 A:3WG502 0.0 63.4 1.0 C18 A:3WG502 1.6 67.0 1.0 C19 A:3WG502 2.6 63.2 1.0 C12 A:3WG502 2.9 70.3 1.0 CL9 A:3WG502 3.1 54.9 1.0 OE1 A:GLN285 3.1 32.0 1.0 CL1 A:3WG502 3.3 68.6 1.0 C15 A:3WG502 3.7 65.0 1.0 C10 A:3WG502 3.8 63.5 1.0 NE2 A:HIS327 3.8 19.1 1.0 C14 A:3WG502 3.9 71.0 1.0 CL4 A:3WG502 3.9 71.3 1.0 CD2 A:PHE288 4.0 26.2 1.0 C13 A:3WG502 4.0 72.9 1.0 CD A:GLN285 4.0 37.0 1.0 CE2 A:TRP299 4.1 34.1 1.0 CZ2 A:TRP299 4.1 23.6 1.0 NE1 A:TRP299 4.1 27.0 1.0 NE2 A:GLN285 4.2 40.4 1.0 CG A:PHE288 4.3 21.5 1.0 C11 A:3WG502 4.3 61.0 1.0 CB A:PHE288 4.4 18.3 1.0 C16 A:3WG502 4.5 61.9 1.0 CD2 A:HIS327 4.5 24.1 1.0 CE1 A:HIS327 4.5 26.2 1.0 CE2 A:PHE288 4.6 28.2 1.0 C17 A:3WG502 4.7 56.0 1.0 SD A:MET323 4.7 55.7 1.0 CD2 A:TRP299 4.7 31.6 1.0 CD1 A:TRP299 4.8 24.6 1.0 CH2 A:TRP299 4.8 30.9 1.0 CL5 A:3WG502 4.8 59.5 1.0 CE A:MET323 4.9 45.6 1.0 CG A:MET323 4.9 32.7 1.0

Chlorine binding site 9 out of 9 in the Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the Hpxr-Lbd in Complex with the Synthetic Estrogen 17ALPHA-Ethinylestradiol and the Pesticide Trans-Nonachlor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:54.9 occ:1.00 CL9 A:3WG502 0.0 54.9 1.0 C19 A:3WG502 1.6 63.2 1.0 C18 A:3WG502 2.6 67.0 1.0 C13 A:3WG502 2.8 72.9 1.0 CL8 A:3WG502 3.1 63.4 1.0 CL2 A:3WG502 3.3 58.5 1.0 CE2 A:PHE288 3.4 28.2 1.0 CZ A:PHE288 3.4 27.9 1.0 CD2 A:PHE288 3.6 26.2 1.0 CE1 A:PHE288 3.6 24.4 1.0 C16 A:3WG502 3.7 61.9 1.0 CD1 A:PHE288 3.7 22.8 1.0 CG A:PHE288 3.7 21.5 1.0 C11 A:3WG502 3.8 61.0 1.0 C14 A:3WG502 3.8 71.0 1.0 CL4 A:3WG502 3.8 71.3 1.0 C12 A:3WG502 3.9 70.3 1.0 CG A:TRP299 4.3 29.4 1.0 C10 A:3WG502 4.4 63.5 1.0 CD2 A:TRP299 4.5 31.6 1.0 CD1 A:TRP299 4.5 24.6 1.0 CB A:PHE288 4.6 18.3 1.0 CB A:TRP299 4.6 19.8 1.0 C15 A:3WG502 4.7 65.0 1.0 CL6 A:3WG502 4.7 40.0 1.0 CE2 A:TRP299 4.8 34.1 1.0 C17 A:3WG502 4.8 56.0 1.0 NE1 A:TRP299 4.8 27.0 1.0 CD1 A:TYR306 4.9 30.4 1.0 CE3 A:TRP299 4.9 27.3 1.0

V.Delfosse, B.Dendele, T.Huet, M.Grimaldi, A.Boulahtouf, S.Gerbal-Chaloin, B.Beucher, D.Roecklin, C.Muller, R.Rahmani, V.Cavailles, M.Daujat-Chavanieu, V.Vivat, J.M.Pascussi, P.Balaguer, W.Bourguet. Synergistic Activation of Human Pregnane X Receptor By Binary Cocktails of Pharmaceutical and Environmental Compounds. Nat Commun V. 6 8089 2015.
ISSN: ESSN 2041-1723
PubMed: 26333997
DOI: 10.1038/NCOMMS9089