Chlorine in PDB 7axl: Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide

The structure of Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide, PDB code: 7axl was solved by V.Delfosse, M.Granell, P.Blanc, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.59 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.177, 91.177, 85.396, 90, 90, 90
R / Rfree (%)	20 / 23.2

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

Chlorine binding site 1 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:49.3 occ:0.46 CL A:S65502 0.0 49.3 0.5 C4 A:S65502 1.8 58.7 1.0 C3 A:S65502 2.7 59.1 1.0 C A:S65502 2.8 56.6 1.0 O A:MET243 3.2 41.4 1.0 CG A:MET246 3.5 35.1 1.0 CB A:MET246 3.6 37.2 1.0 N A:SER247 3.6 40.0 1.0 C5 A:S65502 3.7 61.0 1.0 CA A:MET243 3.9 42.9 1.0 CL1 A:S65502 3.9 60.4 0.6 C1 A:S65502 3.9 57.0 1.0 C A:MET243 3.9 40.5 1.0 C2 A:S65502 3.9 58.1 1.0 OG A:SER247 4.0 53.8 1.0 O A:S65502 4.0 60.2 1.0 CB A:MET243 4.0 43.7 1.0 CA A:SER247 4.1 40.9 1.0 CB A:SER247 4.2 40.6 1.0 CG A:MET243 4.2 51.4 1.0 C A:MET246 4.2 39.0 1.0 C6 A:S65502 4.3 62.8 1.0 CA A:MET246 4.4 39.1 1.0 CE2 A:PHE288 4.6 47.6 1.0 CZ A:PHE288 4.6 42.2 1.0 CL2 A:S65502 4.8 66.0 0.4 O A:MET246 5.0 38.1 1.0 N A:MET246 5.0 39.4 1.0 C9 A:S65502 5.0 55.2 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:60.4 occ:0.60 CL1 A:S65502 0.0 60.4 0.6 C5 A:S65502 1.8 61.0 1.0 C3 A:S65502 2.8 59.1 1.0 C6 A:S65502 2.8 62.8 1.0 C9 A:S65502 2.8 55.2 1.0 CL2 A:S65502 3.3 66.0 0.4 CL5 A:S65502 3.4 58.3 0.3 C4 A:S65502 3.5 58.7 1.0 CL6 A:S65502 3.5 51.7 0.4 CD1 A:TYR306 3.8 38.7 1.0 C7 A:S65502 3.9 63.9 1.0 CL A:S65502 3.9 49.3 0.5 C8 A:S65502 3.9 59.4 1.0 CG A:TYR306 4.0 39.8 1.0 C2 A:S65502 4.0 58.1 1.0 CE1 A:TYR306 4.1 40.7 1.0 CG A:MET243 4.1 51.4 1.0 CD2 A:TYR306 4.4 38.1 1.0 CZ A:TYR306 4.4 40.1 1.0 CB A:TYR306 4.5 40.4 1.0 CE2 A:TYR306 4.6 37.8 1.0 C A:S65502 4.9 56.6 1.0 SD A:MET243 4.9 66.3 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:66.0 occ:0.39 CL2 A:S65502 0.0 66.0 0.4 C6 A:S65502 1.7 62.8 1.0 C7 A:S65502 2.7 63.9 1.0 C5 A:S65502 2.8 61.0 1.0 CL1 A:S65502 3.3 60.4 0.6 CD2 A:LEU209 3.3 64.5 1.0 CE A:MET243 3.3 54.1 1.0 CL3 A:S65502 3.4 67.4 0.7 C4 A:S65502 3.6 58.7 1.0 SD A:MET243 3.8 66.3 1.0 C3 A:S65502 3.8 59.1 1.0 C9 A:S65502 3.9 55.2 1.0 CG A:MET243 3.9 51.4 1.0 C8 A:S65502 4.0 59.4 1.0 O A:S65502 4.1 60.2 1.0 CL5 A:S65502 4.1 58.3 0.3 CD1 A:LEU209 4.2 68.4 1.0 CG A:LEU209 4.3 66.9 1.0 C2 A:S65502 4.5 58.1 1.0 C A:S65502 4.5 56.6 1.0 CB A:MET243 4.7 43.7 1.0 C18 A:EST501 4.8 58.9 1.0 C15 A:EST501 4.8 59.3 1.0 CL A:S65502 4.8 49.3 0.5 C1 A:S65502 4.8 57.0 1.0 C8 A:EST501 5.0 58.4 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:67.4 occ:0.70 CL3 A:S65502 0.0 67.4 0.7 C7 A:S65502 1.7 63.9 1.0 C6 A:S65502 2.7 62.8 1.0 C8 A:S65502 2.8 59.4 1.0 O A:S65502 3.3 60.2 1.0 CL4 A:S65502 3.3 52.9 0.4 CD1 A:LEU209 3.3 68.4 1.0 CL2 A:S65502 3.4 66.0 0.4 C2 A:S65502 3.8 58.1 1.0 C9 A:S65502 3.9 55.2 1.0 C1 A:S65502 3.9 57.0 1.0 SD A:MET323 4.0 66.3 1.0 C5 A:S65502 4.0 61.0 1.0 C18 A:EST501 4.1 58.9 1.0 CG A:MET323 4.1 49.0 1.0 CL5 A:S65502 4.1 58.3 0.3 CE1 A:HIS407 4.3 56.8 1.0 C3 A:S65502 4.5 59.1 1.0 CG A:LEU209 4.5 66.9 1.0 C A:S65502 4.5 56.6 1.0 CD2 A:LEU209 4.6 64.5 1.0 C4 A:S65502 4.6 58.7 1.0 ND1 A:HIS407 4.7 53.5 1.0 NE2 A:GLN285 4.7 52.9 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:52.9 occ:0.40 CL4 A:S65502 0.0 52.9 0.4 C8 A:S65502 1.8 59.4 1.0 C7 A:S65502 2.8 63.9 1.0 C2 A:S65502 2.8 58.1 1.0 C9 A:S65502 2.8 55.2 1.0 OE1 A:GLN285 3.0 44.6 1.0 CL3 A:S65502 3.3 67.4 0.7 CL5 A:S65502 3.4 58.3 0.3 CL6 A:S65502 3.5 51.7 0.4 NE2 A:HIS327 3.5 32.9 1.0 C1 A:S65502 3.6 57.0 1.0 NE2 A:GLN285 3.7 52.9 1.0 CD A:GLN285 3.7 46.6 1.0 SD A:MET323 3.9 66.3 1.0 C6 A:S65502 3.9 62.8 1.0 C5 A:S65502 3.9 61.0 1.0 C3 A:S65502 4.0 59.1 1.0 CD2 A:HIS327 4.2 34.2 1.0 CZ2 A:TRP299 4.2 44.2 1.0 O A:S65502 4.2 60.2 1.0 CE1 A:HIS327 4.2 36.0 1.0 CE2 A:TRP299 4.3 43.6 1.0 NE1 A:TRP299 4.4 38.8 1.0 CG A:MET323 4.4 49.0 1.0 CD2 A:PHE288 4.5 43.1 1.0 CB A:PHE288 4.7 33.8 1.0 CG A:PHE288 4.8 39.3 1.0 CH2 A:TRP299 4.9 43.5 1.0 C A:S65502 4.9 56.6 1.0 CE A:MET323 4.9 43.8 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:58.3 occ:0.34 CL5 A:S65502 0.0 58.3 0.3 C9 A:S65502 1.8 55.2 1.0 C8 A:S65502 2.8 59.4 1.0 C5 A:S65502 2.8 61.0 1.0 CL6 A:S65502 2.9 51.7 0.4 C7 A:S65502 3.0 63.9 1.0 C6 A:S65502 3.0 62.8 1.0 CZ3 A:TRP299 3.2 43.2 1.0 CE3 A:TRP299 3.3 43.6 1.0 CH2 A:TRP299 3.4 43.5 1.0 CL4 A:S65502 3.4 52.9 0.4 CL1 A:S65502 3.4 60.4 0.6 CD2 A:TRP299 3.5 43.0 1.0 CZ2 A:TRP299 3.7 44.2 1.0 CE2 A:TRP299 3.7 43.6 1.0 C2 A:S65502 4.0 58.1 1.0 C3 A:S65502 4.0 59.1 1.0 CD1 A:LEU209 4.1 68.4 1.0 CL3 A:S65502 4.1 67.4 0.7 CL2 A:S65502 4.1 66.0 0.4 CG A:TRP299 4.4 39.8 1.0 CD2 A:LEU209 4.5 64.5 1.0 NE1 A:TRP299 4.6 38.8 1.0 CG1 A:VAL211 4.7 50.7 1.0 CG A:LEU209 4.8 66.9 1.0 CB A:TYR306 4.9 40.4 1.0 CD1 A:TRP299 4.9 40.0 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of the Hpxr-Lbd in Complex with Estradiol and Heptachlor Endo-Epoxide


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 Estradiol and Heptachlor Endo-Epoxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:51.7 occ:0.43 CL6 A:S65502 0.0 51.7 0.4 C9 A:S65502 1.8 55.2 1.0 C5 A:S65502 2.8 61.0 1.0 C8 A:S65502 2.8 59.4 1.0 CL5 A:S65502 2.9 58.3 0.3 C2 A:S65502 3.0 58.1 1.0 C3 A:S65502 3.0 59.1 1.0 CL4 A:S65502 3.5 52.9 0.4 CL1 A:S65502 3.5 60.4 0.6 CG A:TRP299 3.6 39.8 1.0 CD1 A:PHE288 3.6 41.2 1.0 CG A:PHE288 3.7 39.3 1.0 CE1 A:PHE288 3.7 41.6 1.0 CD2 A:TRP299 3.7 43.0 1.0 CD1 A:TRP299 3.8 40.0 1.0 CD2 A:PHE288 3.9 43.1 1.0 CZ A:PHE288 3.9 42.2 1.0 C7 A:S65502 4.0 63.9 1.0 C6 A:S65502 4.0 62.8 1.0 CB A:TRP299 4.0 38.2 1.0 CE2 A:PHE288 4.0 47.6 1.0 CE2 A:TRP299 4.1 43.6 1.0 NE1 A:TRP299 4.1 38.8 1.0 CE3 A:TRP299 4.3 43.6 1.0 CB A:PHE288 4.4 33.8 1.0 C1 A:S65502 4.5 57.0 1.0 C4 A:S65502 4.5 58.7 1.0 CD2 A:TYR306 4.8 38.1 1.0 CZ2 A:TRP299 4.8 44.2 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