Chlorine in PDB 7axk: Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan

The structure of Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan, PDB code: 7axk was solved by T.Huet, V.Delfosse, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.05 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.109, 92.109, 86.12, 90, 90, 90
R / Rfree (%)	17.9 / 21.2

The binding sites of Chlorine atom in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan (pdb code 7axk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan, PDB code: 7axk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan


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 Estradiol and Endosulfan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:64.5 occ:0.65 CL1 A:S68503 0.0 64.5 0.7 CAL A:S68503 1.7 50.7 0.7 CAR A:S68503 2.7 65.7 0.7 CAM A:S68503 2.7 56.3 0.7 CL5 A:S68503 3.0 60.1 0.7 CL2 A:S68503 3.4 61.5 0.7 CAH A:S68503 3.5 61.2 0.7 CAN A:S68503 3.6 65.1 0.7 CE1 A:PHE288 3.6 29.2 1.0 CG A:TRP299 3.6 18.6 1.0 CD1 A:PHE288 3.8 27.5 1.0 CB A:TRP299 3.8 16.1 1.0 CAQ A:S68503 3.8 68.4 0.7 CAS A:S68503 3.8 64.4 0.7 CZ A:PHE288 3.8 26.2 1.0 CD2 A:TRP299 3.9 20.2 1.0 CD2 A:TYR306 4.0 27.6 1.0 CL4 A:S68503 4.0 80.3 0.7 CD1 A:TRP299 4.1 17.6 1.0 CG A:PHE288 4.1 24.8 1.0 CE2 A:PHE288 4.1 39.8 1.0 CD2 A:PHE288 4.3 29.7 1.0 CAO A:S68503 4.3 69.1 0.7 CE3 A:TRP299 4.3 23.2 1.0 CE2 A:TRP299 4.4 23.5 1.0 CE2 A:TYR306 4.5 28.9 1.0 CG A:TYR306 4.5 23.7 1.0 NE1 A:TRP299 4.5 21.1 1.0 CAI A:S68503 4.6 60.7 0.7 CB A:TYR306 4.7 22.3 1.0 SG A:CYS301 4.9 21.8 1.0 OAJ A:S68503 4.9 49.0 0.7 CB A:PHE288 4.9 17.1 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan


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 Estradiol and Endosulfan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:61.5 occ:0.65 CL2 A:S68503 0.0 61.5 0.7 CAM A:S68503 1.7 56.3 0.7 CAS A:S68503 2.7 64.4 0.7 CAL A:S68503 2.7 50.7 0.7 CL6 A:S68503 3.0 65.6 0.7 OE1 A:GLN285 3.3 29.3 1.0 CL1 A:S68503 3.4 64.5 0.7 NE1 A:TRP299 3.4 21.1 1.0 CD2 A:PHE288 3.5 29.7 1.0 CB A:PHE288 3.5 17.1 1.0 CG A:PHE288 3.5 24.8 1.0 CAI A:S68503 3.5 60.7 0.7 CE2 A:TRP299 3.6 23.5 1.0 NE2 A:HIS327 3.6 25.7 1.0 CAO A:S68503 3.7 69.1 0.7 CAR A:S68503 3.9 65.7 0.7 CAQ A:S68503 3.9 68.4 0.7 CZ2 A:TRP299 3.9 24.5 1.0 CD1 A:TRP299 3.9 17.6 1.0 CE1 A:HIS327 4.0 20.1 1.0 CD A:GLN285 4.2 34.3 1.0 CD2 A:TRP299 4.2 20.2 1.0 CE2 A:PHE288 4.2 39.8 1.0 CL4 A:S68503 4.2 80.3 0.7 NE2 A:GLN285 4.3 45.4 1.0 CD1 A:PHE288 4.3 27.5 1.0 CAN A:S68503 4.4 65.1 0.7 CG A:TRP299 4.4 18.6 1.0 CD2 A:HIS327 4.4 19.4 1.0 CH2 A:TRP299 4.7 29.3 1.0 CAH A:S68503 4.8 61.2 0.7 ND1 A:HIS327 4.9 19.2 1.0 OAK A:S68503 4.9 67.1 0.7 CZ A:PHE288 4.9 26.2 1.0 CA A:PHE288 4.9 16.9 1.0 CE1 A:PHE288 5.0 29.2 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan


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 Estradiol and Endosulfan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:73.6 occ:0.65 CL3 A:S68503 0.0 73.6 0.7 CAQ A:S68503 1.8 68.4 0.7 CAR A:S68503 2.7 65.7 0.7 CL4 A:S68503 2.8 80.3 0.7 CAN A:S68503 2.9 65.1 0.7 CAS A:S68503 3.0 64.4 0.7 CAO A:S68503 3.0 69.1 0.7 CD2 A:LEU209 3.2 55.0 1.0 CD1 A:LEU209 3.4 51.1 1.0 CL5 A:S68503 3.5 60.1 0.7 CE A:MET243 3.7 36.6 0.6 CG A:LEU209 3.8 64.3 1.0 CAL A:S68503 3.9 50.7 0.7 CL6 A:S68503 3.9 65.6 0.7 CAM A:S68503 4.0 56.3 0.7 SD A:MET243 4.1 37.5 0.6 CB A:LEU209 4.4 53.8 1.0 CAH A:S68503 4.4 61.2 0.7 CAI A:S68503 4.5 60.7 0.7 CE A:MET243 4.6 38.0 0.4 C18 A:EST501 4.8 51.2 1.0 SD A:MET243 4.9 34.1 0.4

Chlorine binding site 4 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan


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 Estradiol and Endosulfan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:80.3 occ:0.65 CL4 A:S68503 0.0 80.3 0.7 CAQ A:S68503 1.7 68.4 0.7 CAR A:S68503 2.6 65.7 0.7 CAS A:S68503 2.7 64.4 0.7 CL3 A:S68503 2.8 73.6 0.7 CAL A:S68503 2.9 50.7 0.7 CAM A:S68503 3.0 56.3 0.7 CZ3 A:TRP299 3.0 31.5 1.0 CL5 A:S68503 3.2 60.1 0.7 CH2 A:TRP299 3.3 29.3 1.0 CD1 A:LEU209 3.3 51.1 1.0 CE3 A:TRP299 3.5 23.2 1.0 CL6 A:S68503 3.5 65.6 0.7 CD2 A:LEU209 3.8 55.0 1.0 CZ2 A:TRP299 3.9 24.5 1.0 CAN A:S68503 3.9 65.1 0.7 CAO A:S68503 3.9 69.1 0.7 CL1 A:S68503 4.0 64.5 0.7 CD2 A:TRP299 4.0 20.2 1.0 CG A:LEU209 4.1 64.3 1.0 CG1 A:VAL211 4.1 30.0 1.0 CE2 A:TRP299 4.2 23.5 1.0 CL2 A:S68503 4.2 61.5 0.7

Chlorine binding site 5 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan


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 Estradiol and Endosulfan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:60.1 occ:0.65 CL5 A:S68503 0.0 60.1 0.7 CAR A:S68503 1.8 65.7 0.7 CAL A:S68503 2.7 50.7 0.7 CAQ A:S68503 2.9 68.4 0.7 CAN A:S68503 2.9 65.1 0.7 CL1 A:S68503 3.0 64.5 0.7 CL4 A:S68503 3.2 80.3 0.7 CAH A:S68503 3.4 61.2 0.7 CL3 A:S68503 3.5 73.6 0.7 CG A:TYR306 3.5 23.7 1.0 CE A:MET243 3.6 38.0 0.4 CB A:TYR306 3.7 22.3 1.0 CD1 A:TYR306 3.7 21.5 1.0 CAM A:S68503 3.8 56.3 0.7 SD A:MET243 3.9 34.1 0.4 CD2 A:TYR306 3.9 27.6 1.0 CAS A:S68503 4.0 64.4 0.7 CAO A:S68503 4.1 69.1 0.7 CE1 A:TYR306 4.3 28.4 1.0 CE A:MET243 4.3 36.6 0.6 CG2 A:VAL211 4.4 28.4 1.0 CE2 A:TYR306 4.4 28.9 1.0 CZ A:TYR306 4.6 31.4 1.0 OAJ A:S68503 4.7 49.0 0.7 CG1 A:VAL211 4.9 30.0 1.0 CE3 A:TRP299 4.9 23.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Endosulfan


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 Estradiol and Endosulfan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:65.6 occ:0.65 CL6 A:S68503 0.0 65.6 0.7 CAS A:S68503 1.8 64.4 0.7 CAM A:S68503 2.6 56.3 0.7 CAO A:S68503 2.9 69.1 0.7 CAQ A:S68503 2.9 68.4 0.7 CL2 A:S68503 3.0 61.5 0.7 CAI A:S68503 3.4 60.7 0.7 CG A:MET323 3.5 31.5 1.0 CL4 A:S68503 3.5 80.3 0.7 OE1 A:GLN285 3.8 29.3 1.0 CAL A:S68503 3.8 50.7 0.7 SD A:MET323 3.9 47.6 1.0 CL3 A:S68503 3.9 73.6 0.7 CAR A:S68503 4.0 65.7 0.7 CD1 A:LEU209 4.1 51.1 1.0 CAN A:S68503 4.2 65.1 0.7 NE2 A:GLN285 4.2 45.4 1.0 NE2 A:HIS327 4.4 25.7 1.0 CD A:GLN285 4.4 34.3 1.0 CE A:MET323 4.4 45.0 1.0 CZ2 A:TRP299 4.4 24.5 1.0 CD2 A:HIS327 4.6 19.4 1.0 OAK A:S68503 4.6 67.1 0.7 CH2 A:TRP299 4.6 29.3 1.0 CB A:MET323 4.9 26.2 1.0 CE2 A:TRP299 5.0 23.5 1.0

V.Delfosse, T.Huet, D.Harrus, M.Granell, M.Bourguet, C.Gardia-Parege, B.Chiavarina, M.Grimaldi, S.Le Mevel, P.Blanc, D.Huang, J.Gruszczyk, B.Demeneix, S.Cianferani, J.B.Fini, P.Balaguer, W.Bourguet. Mechanistic Insights Into the Synergistic Activation of the Rxr-Pxr Heterodimer By Endocrine Disruptor Mixtures. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 33361153
DOI: 10.1073/PNAS.2020551118