Chlorine in PDB 7axa: Crystal Structure of the Hpxr-Lbd in Complex with Clotrimazole

The structure of Crystal Structure of the Hpxr-Lbd in Complex with Clotrimazole, PDB code: 7axa 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)	45.67 / 2.26
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.35, 91.35, 86.31, 90, 90, 90
R / Rfree (%)	18.7 / 23.4

The binding sites of Chlorine atom in the Crystal Structure of the Hpxr-Lbd in Complex with Clotrimazole (pdb code 7axa). 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 Clotrimazole, PDB code: 7axa:
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 Clotrimazole


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 Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:44.9 occ:0.33 CLAY A:CL6501 0.0 44.9 0.3 CAA A:CL6501 1.4 40.5 0.3 CAX A:CL6501 1.7 40.3 0.3 CAB A:CL6501 2.4 41.0 0.3 O A:HOH729 2.4 53.7 1.0 CAC A:CL6501 2.4 39.7 0.3 CAP A:CL6501 2.6 39.9 0.3 CAV A:CL6501 2.7 41.0 0.3 CAW A:CL6501 2.7 39.8 0.3 CAR A:CL6501 2.9 42.4 0.3 NAO A:CL6501 2.9 41.5 0.3 CAL A:CL6501 3.0 40.7 0.3 CAP A:CL6501 3.1 41.8 0.3 CAR A:CL6501 3.1 42.3 0.3 CAC A:CL6501 3.2 40.9 0.3 NAO A:CL6501 3.2 41.5 0.3 CAE A:CL6501 3.2 38.4 0.3 CE2 A:PHE288 3.2 36.6 1.0 CAJ A:CL6501 3.4 38.2 0.3 CAK A:CL6501 3.5 41.6 0.3 CAD A:CL6501 3.6 41.3 0.3 CAE A:CL6501 3.6 43.6 0.3 CAQ A:CL6501 3.8 34.9 0.3 CD2 A:PHE288 3.9 31.3 1.0 CAT A:CL6501 4.0 41.4 0.3 CAA A:CL6501 4.0 41.2 0.3 CAU A:CL6501 4.0 43.9 0.3 CZ A:PHE288 4.0 29.7 1.0 CAF A:CL6501 4.1 36.2 0.3 CAF A:CL6501 4.1 43.2 0.3 CAM A:CL6501 4.2 40.6 0.3 CAQ A:CL6501 4.2 42.6 0.3 CAM A:CL6501 4.2 39.0 0.3 CAH A:CL6501 4.3 36.5 0.3 OG A:SER247 4.3 38.2 1.0 CAI A:CL6501 4.3 39.5 0.3 NE2 A:GLN285 4.4 36.2 0.3 CAW A:CL6501 4.4 41.6 0.3 CAS A:CL6501 4.5 43.4 0.3 NAN A:CL6501 4.6 36.8 0.3 CAL A:CL6501 4.6 41.8 0.3 CAG A:CL6501 4.6 36.7 0.3 CAB A:CL6501 4.7 39.1 0.3 CAD A:CL6501 4.7 36.6 0.3 NAN A:CL6501 4.8 40.4 0.3 SG A:CYS284 4.9 32.5 0.5

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


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 Clotrimazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:47.7 occ:0.33 CLAY A:CL6501 0.0 47.7 0.3 CAX A:CL6501 1.7 42.6 0.3 CAJ A:CL6501 2.1 42.8 0.3 CAP A:CL6501 2.4 41.8 0.3 CAV A:CL6501 2.7 44.7 0.3 CAW A:CL6501 2.7 41.6 0.3 CAQ A:CL6501 2.8 42.6 0.3 NAO A:CL6501 2.9 41.5 0.3 CAH A:CL6501 2.9 44.8 0.3 NAO A:CL6501 3.0 41.5 0.3 CAL A:CL6501 3.1 41.8 0.3 CAR A:CL6501 3.1 42.4 0.3 CAE A:CL6501 3.2 43.6 0.3 CE1 A:HIS407 3.2 52.8 1.0 CAM A:CL6501 3.3 40.6 0.3 CAC A:CL6501 3.4 39.7 0.3 CAR A:CL6501 3.4 42.3 0.3 CAM A:CL6501 3.4 39.0 0.3 NAN A:CL6501 3.4 40.4 0.3 CAW A:CL6501 3.5 39.8 0.3 CAP A:CL6501 3.5 39.9 0.3 ND1 A:HIS407 3.6 53.0 1.0 CE A:MET323 3.7 50.3 1.0 CAU A:CL6501 3.7 43.9 0.3 CD2 A:LEU209 3.8 52.9 1.0 NAN A:CL6501 3.9 36.8 0.3 CAT A:CL6501 4.0 44.1 0.3 CAU A:CL6501 4.0 41.8 0.3 CAQ A:CL6501 4.0 34.9 0.3 CG A:MET323 4.2 47.5 1.0 NE2 A:HIS407 4.2 49.4 1.0 CAG A:CL6501 4.2 44.1 0.3 CB A:MET323 4.2 42.4 1.0 CAX A:CL6501 4.3 40.3 0.3 CAF A:CL6501 4.3 43.2 0.3 CAK A:CL6501 4.4 41.7 0.3 CAS A:CL6501 4.5 43.4 0.3 CAS A:CL6501 4.5 41.8 0.3 CAA A:CL6501 4.5 40.5 0.3 O A:HOH612 4.6 57.8 1.0 CAL A:CL6501 4.6 40.7 0.3 SD A:MET323 4.6 62.4 1.0 CG A:HIS407 4.7 58.6 1.0 CAI A:CL6501 4.8 42.2 0.3 CAC A:CL6501 4.9 40.9 0.3 CD2 A:HIS407 5.0 54.5 1.0 CAV A:CL6501 5.0 41.0 0.3

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