Chlorine in PDB 4mgd: Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte

The structure of Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte, PDB code: 4mgd was solved by V.Delfosse, M.Grimaldi, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.53 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.900, 81.880, 58.590, 90.00, 110.54, 90.00
R / Rfree (%)	19.6 / 23.4

The binding sites of Chlorine atom in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte (pdb code 4mgd). 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 Hera-Lbd (Y537S) in Complex with Hpte, PDB code: 4mgd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte


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 Hera-Lbd (Y537S) in Complex with Hpte within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:42.9 occ:0.27 CLD A:27N601 0.0 42.9 0.3 CAS A:27N601 1.8 45.6 1.0 CAR A:27N601 2.8 43.6 1.0 CLC A:27N601 2.8 41.8 0.4 CLE A:27N601 2.9 47.5 0.4 CAM A:27N601 3.1 45.4 1.0 CAP A:27N601 3.3 42.6 1.0 CE1 A:PHE404 3.3 37.9 1.0 CAQ A:27N601 3.3 43.8 1.0 CD1 A:LEU346 3.5 44.4 1.0 CZ A:PHE404 3.7 36.1 1.0 CAJ A:27N601 3.7 37.1 1.0 CB A:LEU346 4.1 36.9 1.0 CAK A:27N601 4.1 38.6 1.0 CE2 A:PHE425 4.2 42.5 1.0 CG A:LEU346 4.3 38.2 1.0 CAI A:27N601 4.3 43.6 1.0 CD1 A:PHE404 4.4 37.5 1.0 SD A:MET421 4.6 62.0 1.0 CAL A:27N601 4.7 37.8 1.0 CZ A:PHE425 4.7 48.1 1.0 CD2 A:LEU346 4.8 39.2 1.0 CAF A:27N601 4.8 36.9 1.0 CG A:MET421 4.9 53.9 1.0 CE2 A:PHE404 4.9 37.7 1.0 SD A:MET343 5.0 47.5 0.6

Chlorine binding site 2 out of 6 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte


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 Hera-Lbd (Y537S) in Complex with Hpte within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:47.5 occ:0.36 CLE A:27N601 0.0 47.5 0.4 CAS A:27N601 1.8 45.6 1.0 CAR A:27N601 2.7 43.6 1.0 CLC A:27N601 2.9 41.8 0.4 CLD A:27N601 2.9 42.9 0.3 CAQ A:27N601 3.0 43.8 1.0 CAM A:27N601 3.1 45.4 1.0 SD A:MET421 3.3 62.0 1.0 CE A:MET421 3.8 56.9 1.0 CAL A:27N601 3.9 37.8 1.0 CAP A:27N601 4.1 42.6 1.0 CAI A:27N601 4.1 43.6 1.0 CD1 A:LEU525 4.1 46.4 1.0 CG A:MET421 4.7 53.9 1.0 CAH A:27N601 4.8 44.9 1.0 CAK A:27N601 4.8 38.6 1.0 CAO A:27N601 4.9 44.4 1.0 CE A:MET388 5.0 26.3 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte


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 Hera-Lbd (Y537S) in Complex with Hpte within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:41.8 occ:0.41 CLC A:27N601 0.0 41.8 0.4 CAS A:27N601 1.8 45.6 1.0 CAR A:27N601 2.8 43.6 1.0 CLD A:27N601 2.8 42.9 0.3 CLE A:27N601 2.9 47.5 0.4 CAK A:27N601 3.2 38.6 1.0 CAP A:27N601 3.2 42.6 1.0 CD1 A:LEU428 3.7 27.0 1.0 CAQ A:27N601 4.0 43.8 1.0 CE A:MET388 4.0 26.3 1.0 CAG A:27N601 4.3 33.3 1.0 CE1 A:PHE404 4.3 37.9 1.0 CD2 A:LEU391 4.4 27.6 1.0 CG2 A:ILE424 4.5 35.2 1.0 CAJ A:27N601 4.5 37.1 1.0 CZ A:PHE404 4.6 36.1 1.0 CG A:MET388 4.6 25.8 1.0 CAM A:27N601 4.7 45.4 1.0 CE2 A:PHE425 4.9 42.5 1.0 SD A:MET421 4.9 62.0 1.0 CG A:LEU428 5.0 29.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte


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 Hera-Lbd (Y537S) in Complex with Hpte within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:41.0 occ:0.43 CLD B:27N601 0.0 41.0 0.4 CAS B:27N601 1.8 40.2 1.0 CAR B:27N601 2.6 38.1 1.0 CLE B:27N601 2.8 40.2 0.6 CLC B:27N601 2.9 37.8 0.1 CAQ B:27N601 3.0 36.8 1.0 CAM B:27N601 3.4 39.3 1.0 CD1 B:LEU525 3.7 43.0 1.0 CAL B:27N601 3.7 36.3 1.0 CAP B:27N601 4.0 35.5 1.0 CE B:MET421 4.3 58.0 1.0 CE B:MET388 4.4 21.2 1.0 CAI B:27N601 4.4 35.7 1.0 CAJ B:27N601 4.6 36.2 1.0 CAH B:27N601 4.7 35.8 1.0 SD B:MET421 4.7 58.5 1.0 CD1 B:LEU384 4.8 21.9 1.0 CG2 B:ILE424 4.9 36.4 1.0 CA B:GLY521 4.9 29.5 1.0 CG B:LEU525 5.0 38.7 1.0 CAO B:27N601 5.0 36.6 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte


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 Hera-Lbd (Y537S) in Complex with Hpte within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:40.2 occ:0.60 CLE B:27N601 0.0 40.2 0.6 CAS B:27N601 1.7 40.2 1.0 CAR B:27N601 2.7 38.1 1.0 CLC B:27N601 2.8 37.8 0.1 CLD B:27N601 2.8 41.0 0.4 CAJ B:27N601 3.2 36.2 1.0 CAP B:27N601 3.2 35.5 1.0 CD1 B:LEU428 3.9 27.3 1.0 CE1 B:PHE404 4.0 30.7 1.0 CAQ B:27N601 4.0 36.8 1.0 CZ B:PHE404 4.1 30.3 1.0 CE B:MET388 4.2 21.2 1.0 CAF B:27N601 4.4 28.9 1.0 CAK B:27N601 4.4 35.0 1.0 CG2 B:ILE424 4.4 36.4 1.0 CD2 B:LEU391 4.5 24.6 1.0 CAM B:27N601 4.6 39.3 1.0 CE2 B:PHE425 4.9 37.6 1.0 CG B:MET388 4.9 23.3 1.0 SD B:MET421 4.9 58.5 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Hpte


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 Hera-Lbd (Y537S) in Complex with Hpte within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:37.8 occ:0.15 CLC B:27N601 0.0 37.8 0.1 CAS B:27N601 1.8 40.2 1.0 CAR B:27N601 2.7 38.1 1.0 CAM B:27N601 2.7 39.3 1.0 CLE B:27N601 2.8 40.2 0.6 CLD B:27N601 2.9 41.0 0.4 CAQ B:27N601 3.1 36.8 1.0 CD1 B:LEU346 3.3 32.5 1.0 CAP B:27N601 3.5 35.5 1.0 CE B:MET421 3.6 58.0 1.0 CAI B:27N601 4.0 35.7 1.0 CE1 B:PHE404 4.1 30.7 1.0 CAK B:27N601 4.1 35.0 1.0 CB B:LEU346 4.2 28.7 1.0 SD B:MET421 4.2 58.5 1.0 CG B:LEU346 4.2 33.2 1.0 CZ B:PHE404 4.3 30.3 1.0 CAL B:27N601 4.5 36.3 1.0 CAJ B:27N601 4.5 36.2 1.0 CE B:MET343 4.6 47.1 1.0 CE2 B:PHE425 4.7 37.6 1.0 CD2 B:LEU346 4.7 35.6 1.0

V.Delfosse, M.Grimaldi, V.Cavailles, P.Balaguer, W.Bourguet. Structural and Functional Profiling of Environmental Ligands For Estrogen Receptors. Environ.Health Perspect. 2014.
ISSN: ISSN 0091-6765
PubMed: 25260197
DOI: 10.1289/EHP.1408453