Chlorine in PDB 7axe: Crystal Structure of the Hpxr-Lbd in Complex with Oxadiazon

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

Resolution Low / High (Å)	45.85 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.71, 91.71, 85.15, 90, 90, 90
R / Rfree (%)	19 / 23

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

Chlorine binding site 1 out of 2 in the Crystal Structure of the Hpxr-Lbd in Complex with Oxadiazon


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 Oxadiazon within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:38.8 occ:0.52 CL1 A:S6Z502 0.0 38.8 0.5 CAO A:S6Z502 1.7 36.6 1.0 CAJ A:S6Z502 2.7 38.7 1.0 CAQ A:S6Z502 2.7 35.6 1.0 OAI A:S6Z502 2.9 39.7 1.0 NE2 A:HIS407 3.4 41.7 1.0 CD1 A:LEU411 3.4 34.2 1.0 CZ A:PHE429 3.7 52.3 1.0 CZ A:PHE251 3.8 29.4 1.0 CE1 A:PHE429 3.9 45.5 1.0 CAP A:S6Z502 4.0 36.7 1.0 CAK A:S6Z502 4.0 39.2 1.0 CE2 A:PHE251 4.1 21.7 1.0 CD2 A:HIS407 4.2 36.1 1.0 CE A:MET425 4.2 19.7 1.0 CAN A:S6Z502 4.3 40.0 1.0 CE1 A:HIS407 4.3 38.2 1.0 CB A:SER247 4.5 20.9 1.0 OG A:SER247 4.5 28.9 1.0 CD1 A:PHE281 4.6 33.5 1.0 CAR A:S6Z502 4.6 40.8 1.0 CAB A:S6Z502 4.8 31.2 1.0 CE2 A:PHE429 4.8 42.7 1.0 CG A:LEU411 4.9 38.1 1.0 CAA A:S6Z502 4.9 36.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Hpxr-Lbd in Complex with Oxadiazon


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 Oxadiazon within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:42.6 occ:0.66 CL2 A:S6Z502 0.0 42.6 0.7 CAP A:S6Z502 1.6 36.7 1.0 CAJ A:S6Z502 2.6 38.7 1.0 CAR A:S6Z502 2.6 40.8 1.0 SG A:CYS284 2.9 23.5 0.3 NAT A:S6Z502 3.0 39.2 1.0 NE2 A:GLN285 3.4 31.1 1.0 CAU A:S6Z502 3.5 42.0 1.0 CB A:CYS284 3.6 19.1 0.7 CB A:CYS284 3.6 19.1 0.3 NAL A:S6Z502 3.7 41.3 1.0 CE2 A:PHE288 3.7 29.9 1.0 OAH A:S6Z502 3.7 31.3 1.0 CAO A:S6Z502 3.9 36.6 1.0 CAK A:S6Z502 3.9 39.2 1.0 CD2 A:PHE288 4.1 20.5 1.0 CB A:SER247 4.2 20.9 1.0 SG A:CYS284 4.3 17.9 0.7 CAQ A:S6Z502 4.4 35.6 1.0 OAM A:S6Z502 4.4 40.4 1.0 CAS A:S6Z502 4.5 41.5 1.0 CA A:SER247 4.5 17.5 1.0 CD A:GLN285 4.6 29.5 1.0 CD1 A:PHE281 4.7 33.5 1.0 CA A:CYS284 4.9 15.9 0.7 CE1 A:PHE281 4.9 30.8 1.0 CA A:CYS284 4.9 15.9 0.3 CZ A:PHE288 4.9 23.8 1.0 C A:CYS284 4.9 14.5 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