Chlorine in PDB 7ax9: Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane

The structure of Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane, PDB code: 7ax9 was solved by M.Granell, V.Delfosse, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.94 / 2.25
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.543, 91.543, 85.718, 90, 90, 90
R / Rfree (%)	17.9 / 22.8

The binding sites of Chlorine atom in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane (pdb code 7ax9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane, PDB code: 7ax9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:71.6 occ:0.63 CL1 A:S6H501 0.0 71.6 0.6 C05 A:S6H501 1.8 64.2 0.6 C01 A:S6H501 2.7 64.9 0.6 C04 A:S6H501 2.7 65.3 0.6 CL2 A:S6H501 3.0 60.8 0.6 OG A:SER247 3.2 47.5 1.0 C02 A:S6H501 3.2 58.7 0.6 C03 A:S6H501 3.3 68.2 0.6 SG A:CYS284 3.4 31.7 0.4 NE2 A:GLN285 3.5 34.1 1.0 CE2 A:PHE288 3.7 36.6 1.0 CB A:SER247 4.2 20.3 1.0 CD2 A:PHE288 4.3 25.6 1.0 CA A:SER247 4.5 21.6 1.0 CZ A:PHE288 4.7 29.9 1.0 CB A:CYS284 4.7 24.8 0.4 C11 A:S6H501 4.8 70.1 0.6 CB A:CYS284 4.8 24.8 0.6 C08 A:S6H501 4.8 69.8 0.6 CD A:GLN285 4.8 28.9 1.0 CE1 A:PHE281 4.8 25.6 1.0 CD1 A:PHE281 5.0 41.1 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:60.8 occ:0.63 CL2 A:S6H501 0.0 60.8 0.6 C04 A:S6H501 1.8 65.3 0.6 C03 A:S6H501 2.7 68.2 0.6 C05 A:S6H501 2.8 64.2 0.6 CL1 A:S6H501 3.0 71.6 0.6 OG A:SER247 3.2 47.5 1.0 CG A:MET246 3.4 22.5 1.0 CE2 A:PHE288 3.7 36.6 1.0 N A:SER247 3.8 23.5 1.0 C08 A:S6H501 3.8 69.8 0.6 CZ A:PHE288 3.8 29.9 1.0 C02 A:S6H501 3.9 58.7 0.6 CB A:MET246 3.9 23.4 1.0 O A:MET243 3.9 21.9 1.0 CL8 A:S6H501 3.9 84.9 0.6 C01 A:S6H501 4.0 64.9 0.6 CA A:SER247 4.0 21.6 1.0 CB A:SER247 4.2 20.3 1.0 C A:MET246 4.2 20.3 1.0 C09 A:S6H501 4.5 82.5 0.6 O A:MET246 4.7 22.3 1.0 CA A:MET246 4.7 26.7 1.0 CD2 A:PHE288 4.8 25.6 1.0 C A:MET243 4.8 21.9 1.0 SD A:MET243 4.9 59.0 1.0 CA A:MET243 4.9 27.9 1.0 C12 A:S6H501 5.0 63.8 0.6 CE1 A:PHE288 5.0 30.6 1.0 SD A:MET246 5.0 25.2 1.0 CB A:MET243 5.0 23.0 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:85.9 occ:0.63 CL3 A:S6H501 0.0 85.9 0.6 C12 A:S6H501 1.7 63.8 0.6 C08 A:S6H501 2.7 69.8 0.6 C11 A:S6H501 2.7 70.1 0.6 CL4 A:S6H501 2.8 72.8 0.6 C09 A:S6H501 2.8 82.5 0.6 C10 A:S6H501 3.0 78.3 0.6 CZ3 A:TRP299 3.2 33.2 1.0 CL7 A:S6H501 3.2 107.2 0.6 CE3 A:TRP299 3.3 22.4 1.0 CH2 A:TRP299 3.3 32.8 1.0 CL8 A:S6H501 3.3 84.9 0.6 CL5 A:S6H501 3.4 71.7 0.6 CD2 A:TRP299 3.5 24.6 1.0 CZ2 A:TRP299 3.6 22.6 1.0 CE2 A:TRP299 3.6 29.7 1.0 CL6 A:S6H501 3.8 96.3 0.6 C03 A:S6H501 4.0 68.2 0.6 C02 A:S6H501 4.0 58.7 0.6 CG A:TRP299 4.4 24.9 1.0 NE1 A:TRP299 4.5 23.1 1.0 CG1 A:VAL211 4.7 34.6 1.0 CD1 A:TRP299 4.9 26.4 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:72.8 occ:0.63 CL4 A:S6H501 0.0 72.8 0.6 C12 A:S6H501 1.8 63.8 0.6 C08 A:S6H501 2.8 69.8 0.6 C11 A:S6H501 2.8 70.1 0.6 CL3 A:S6H501 2.8 85.9 0.6 C03 A:S6H501 3.0 68.2 0.6 C02 A:S6H501 3.0 58.7 0.6 CG A:PHE288 3.4 21.8 1.0 CL8 A:S6H501 3.4 84.9 0.6 CL5 A:S6H501 3.4 71.7 0.6 CD2 A:PHE288 3.5 25.6 1.0 NE1 A:TRP299 3.6 23.1 1.0 CD1 A:PHE288 3.7 23.5 1.0 CD1 A:TRP299 3.7 26.4 1.0 CE2 A:TRP299 3.7 29.7 1.0 CB A:PHE288 3.8 18.0 1.0 CD2 A:TRP299 3.8 24.6 1.0 CG A:TRP299 3.8 24.9 1.0 CE2 A:PHE288 3.9 36.6 1.0 C09 A:S6H501 4.0 82.5 0.6 C10 A:S6H501 4.0 78.3 0.6 CE1 A:PHE288 4.1 30.6 1.0 CZ A:PHE288 4.2 29.9 1.0 CZ2 A:TRP299 4.3 22.6 1.0 C04 A:S6H501 4.5 65.3 0.6 C01 A:S6H501 4.5 64.9 0.6 CE3 A:TRP299 4.5 22.4 1.0 CB A:TRP299 4.6 16.9 1.0 OE1 A:GLN285 4.7 30.5 1.0 NE2 A:HIS327 4.9 25.6 1.0 NE2 A:GLN285 4.9 34.1 1.0 CH2 A:TRP299 4.9 32.8 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:71.7 occ:0.63 CL5 A:S6H501 0.0 71.7 0.6 C11 A:S6H501 1.7 70.1 0.6 C10 A:S6H501 2.7 78.3 0.6 C02 A:S6H501 2.8 58.7 0.6 C12 A:S6H501 2.8 63.8 0.6 CL6 A:S6H501 3.1 96.3 0.6 OE1 A:GLN285 3.3 30.5 1.0 CL3 A:S6H501 3.4 85.9 0.6 SD A:MET323 3.4 74.6 0.6 CL4 A:S6H501 3.4 72.8 0.6 CG A:MET323 3.5 43.5 0.4 C01 A:S6H501 3.5 64.9 0.6 CE A:MET323 3.5 50.3 0.6 CG A:MET323 3.6 44.8 0.6 C09 A:S6H501 3.8 82.5 0.6 C08 A:S6H501 3.9 69.8 0.6 NE2 A:HIS327 3.9 25.6 1.0 SD A:MET323 4.0 74.6 0.4 CD A:GLN285 4.0 28.9 1.0 C03 A:S6H501 4.0 68.2 0.6 NE2 A:GLN285 4.0 34.1 1.0 CD2 A:HIS327 4.3 21.6 1.0 CZ2 A:TRP299 4.4 22.6 1.0 CE A:MET323 4.4 54.2 0.4 CH2 A:TRP299 4.8 32.8 1.0 CE2 A:TRP299 4.8 29.7 1.0 CE1 A:HIS327 4.9 22.4 1.0 C05 A:S6H501 4.9 64.2 0.6 CB A:MET323 4.9 40.6 0.4 CB A:MET323 4.9 40.6 0.6

Chlorine binding site 6 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:96.3 occ:0.63 CL6 A:S6H501 0.0 96.3 0.6 C10 A:S6H501 1.6 78.3 0.6 C09 A:S6H501 2.7 82.5 0.6 C11 A:S6H501 2.7 70.1 0.6 CL5 A:S6H501 3.1 71.7 0.6 CL7 A:S6H501 3.2 107.2 0.6 CE A:MET323 3.3 50.3 0.6 CB A:LEU209 3.7 69.7 1.0 C12 A:S6H501 3.7 63.8 0.6 C01 A:S6H501 3.8 64.9 0.6 C02 A:S6H501 3.8 58.7 0.6 CL3 A:S6H501 3.8 85.9 0.6 C08 A:S6H501 3.9 69.8 0.6 C03 A:S6H501 4.4 68.2 0.6 O1 A:GOL505 4.5 74.4 1.0 SD A:MET323 4.5 74.6 0.6 C05 A:S6H501 4.8 64.2 0.6 C04 A:S6H501 4.8 65.3 0.6 CG A:MET323 4.9 43.5 0.4

Chlorine binding site 7 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:107.2 occ:0.63 CL7 A:S6H501 0.0 107.2 0.6 C09 A:S6H501 1.6 82.5 0.6 C10 A:S6H501 2.6 78.3 0.6 C08 A:S6H501 2.7 69.8 0.6 CL8 A:S6H501 3.1 84.9 0.6 CE A:MET243 3.2 61.9 1.0 CL3 A:S6H501 3.2 85.9 0.6 CL6 A:S6H501 3.2 96.3 0.6 C12 A:S6H501 3.4 63.8 0.6 C11 A:S6H501 3.8 70.1 0.6 C03 A:S6H501 4.0 68.2 0.6 CG2 A:VAL211 4.1 30.3 1.0 SD A:MET243 4.1 59.0 1.0 C04 A:S6H501 4.3 65.3 0.6 CG1 A:VAL211 4.5 34.6 1.0 C02 A:S6H501 4.6 58.7 0.6 CG A:MET243 4.9 40.3 1.0 O A:LEU209 4.9 68.6 1.0 CB A:VAL211 4.9 33.9 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of the Hpxr-Lbd in Complex with Cis-Chlordane


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 Cis-Chlordane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:84.9 occ:0.63 CL8 A:S6H501 0.0 84.9 0.6 C08 A:S6H501 1.7 69.8 0.6 C09 A:S6H501 2.7 82.5 0.6 C03 A:S6H501 2.8 68.2 0.6 C12 A:S6H501 2.8 63.8 0.6 CL7 A:S6H501 3.1 107.2 0.6 CL3 A:S6H501 3.3 85.9 0.6 CL4 A:S6H501 3.4 72.8 0.6 C04 A:S6H501 3.5 65.3 0.6 C10 A:S6H501 3.9 78.3 0.6 C11 A:S6H501 3.9 70.1 0.6 CL2 A:S6H501 3.9 60.8 0.6 C02 A:S6H501 4.0 58.7 0.6 CG A:TYR306 4.1 27.4 1.0 CE A:MET243 4.1 61.9 1.0 SD A:MET243 4.1 59.0 1.0 CD2 A:TYR306 4.2 31.7 1.0 CD1 A:TYR306 4.2 26.3 1.0 CE2 A:TYR306 4.4 27.5 1.0 CE1 A:TYR306 4.5 26.8 1.0 CB A:TYR306 4.5 31.1 1.0 CZ A:TYR306 4.6 28.1 1.0 CZ A:PHE288 4.6 29.9 1.0 CE1 A:PHE288 4.8 30.6 1.0 C05 A:S6H501 4.9 64.2 0.6 CE2 A:PHE288 5.0 36.6 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