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

The structure of Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa, PDB code: 4mgb 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)	45.64 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.670, 81.550, 58.720, 90.00, 110.32, 90.00
R / Rfree (%)	20.7 / 25

The binding sites of Chlorine atom in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa (pdb code 4mgb). 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 Hera-Lbd (Y537S) in Complex with Tcbpa, PDB code: 4mgb:
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 Hera-Lbd (Y537S) in Complex with Tcbpa


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 Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:38.2 occ:0.60 CLAE A:XDH601 0.0 38.2 0.6 CAO A:XDH601 1.7 36.9 1.0 CAM A:XDH601 2.7 38.3 1.0 CAI A:XDH601 2.7 38.6 1.0 OAC A:XDH601 2.9 41.5 1.0 CG A:LEU349 3.5 38.6 1.0 OE1 A:GLU353 3.5 45.6 1.0 CD2 A:LEU349 3.6 41.2 1.0 N A:ALA350 3.6 30.9 1.0 O A:LEU346 3.7 34.7 1.0 CB A:LEU349 3.7 37.9 1.0 CD1 A:PHE404 3.9 35.6 1.0 CA A:ALA350 4.0 32.3 1.0 CAP A:XDH601 4.0 37.2 1.0 CAS A:XDH601 4.0 39.6 1.0 CB A:ALA350 4.1 33.1 1.0 C A:LEU349 4.1 34.4 1.0 CAJ A:XDH601 4.5 35.2 1.0 C A:LEU346 4.6 35.4 1.0 CA A:LEU349 4.6 33.5 1.0 CE1 A:PHE404 4.6 36.8 1.0 CD A:GLU353 4.6 48.3 1.0 CA A:LEU346 4.7 39.5 1.0 CD2 A:LEU346 4.8 44.9 1.0 CB A:PHE404 4.8 36.4 1.0 O A:LEU349 4.8 32.1 1.0 CG A:PHE404 4.8 36.1 1.0 CD1 A:LEU349 4.9 36.3 1.0 CAB A:XDH601 5.0 41.2 1.0 O A:PHE404 5.0 35.7 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:38.5 occ:0.74 CLAF A:XDH601 0.0 38.5 0.7 CAP A:XDH601 1.7 37.2 1.0 CAM A:XDH601 2.7 38.3 1.0 CAJ A:XDH601 2.7 35.2 1.0 OAC A:XDH601 2.9 41.5 1.0 C A:LEU387 3.5 27.5 1.0 N A:MET388 3.5 21.8 1.0 O A:LEU387 3.5 25.1 1.0 CA A:MET388 3.6 22.1 1.0 CD2 A:LEU391 3.7 30.2 1.0 CG A:MET388 3.7 24.5 1.0 CB A:LEU387 3.7 26.1 1.0 CB A:LEU391 4.0 28.1 1.0 CAO A:XDH601 4.0 36.9 1.0 CAS A:XDH601 4.0 39.6 1.0 CB A:MET388 4.2 24.1 1.0 CA A:LEU387 4.3 25.5 1.0 CG A:LEU391 4.5 33.3 1.0 CAI A:XDH601 4.5 38.6 1.0 C A:MET388 4.7 25.3 1.0 CD1 A:LEU384 4.8 26.1 1.0 CG A:LEU387 4.9 31.7 1.0 O A:LEU384 5.0 24.6 1.0 CE1 A:PHE404 5.0 36.8 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:38.6 occ:0.34 CLAG A:XDH601 0.0 38.6 0.3 CAQ A:XDH601 1.7 39.8 0.8 CAK A:XDH601 2.7 39.0 0.7 CAN A:XDH601 2.7 40.9 0.6 OAD A:XDH601 3.0 42.8 0.8 O A:GLY521 3.0 34.3 1.0 CG A:LEU525 3.5 45.0 1.0 CA A:GLY521 3.6 28.4 1.0 C A:GLY521 3.6 33.5 1.0 CB A:HIS524 3.7 42.7 1.0 ND1 A:HIS524 3.8 53.7 1.0 CD1 A:ILE424 3.9 45.5 1.0 N A:LEU525 4.0 40.3 1.0 CAT A:XDH601 4.0 37.7 0.8 CAR A:XDH601 4.0 40.7 0.6 CG A:HIS524 4.1 47.5 1.0 C A:HIS524 4.4 43.4 1.0 CB A:LEU525 4.4 38.2 1.0 CA A:LEU525 4.5 40.5 1.0 CAL A:XDH601 4.5 38.0 0.9 CA A:HIS524 4.6 40.3 1.0 CE1 A:HIS524 4.8 53.5 1.0 N A:MET522 4.8 31.3 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:40.3 occ:0.27 CLAH A:XDH601 0.0 40.3 0.3 CAR A:XDH601 1.7 40.7 0.6 CAN A:XDH601 2.7 40.9 0.6 CAL A:XDH601 2.7 38.0 0.9 OAD A:XDH601 2.9 42.8 0.8 CE2 A:PHE425 2.9 44.1 1.0 CD2 A:PHE425 3.5 43.8 1.0 CAT A:XDH601 4.0 37.7 0.8 CAQ A:XDH601 4.0 39.8 0.8 CZ A:PHE425 4.0 46.9 1.0 CZ A:PHE404 4.0 37.4 1.0 CD1 A:LEU346 4.1 46.6 1.0 CE1 A:PHE404 4.3 36.8 1.0 CAK A:XDH601 4.5 39.0 0.7 CB A:MET421 4.6 50.9 1.0 CG A:PHE425 4.9 43.6 1.0 CG2 A:ILE424 5.0 40.0 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:43.5 occ:0.22 CLAE B:XDH601 0.0 43.5 0.2 CAO B:XDH601 1.7 47.9 1.0 CAM B:XDH601 2.7 45.9 1.0 CAI B:XDH601 2.7 38.2 1.0 OAC B:XDH601 2.9 47.4 1.0 CE2 B:PHE425 3.3 44.2 1.0 CD2 B:PHE425 3.7 44.8 1.0 CG B:MET421 3.9 49.8 1.0 CG2 B:ILE424 4.0 33.5 1.0 CAP B:XDH601 4.0 46.0 1.0 CAS B:XDH601 4.0 37.8 1.0 SD B:MET421 4.1 63.1 1.0 CZ B:PHE404 4.1 32.1 1.0 CD1 B:LEU428 4.4 27.2 1.0 CZ B:PHE425 4.5 45.9 1.0 CAJ B:XDH601 4.5 44.7 1.0 CE1 B:PHE404 4.6 30.5 1.0 CB B:ILE424 4.7 39.6 1.0 CD1 B:LEU346 4.9 36.6 1.0 CAK B:XDH601 4.9 34.4 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:43.6 occ:0.30 CLAF B:XDH601 0.0 43.6 0.3 CAP B:XDH601 1.7 46.0 1.0 CAJ B:XDH601 2.7 44.7 1.0 CAM B:XDH601 2.7 45.9 1.0 OAC B:XDH601 2.9 47.4 1.0 ND1 B:HIS524 3.1 43.6 1.0 N B:LEU525 3.5 36.6 1.0 CA B:LEU525 3.5 39.8 1.0 CG B:HIS524 3.7 45.7 1.0 CE1 B:HIS524 3.7 47.7 1.0 SD B:MET528 3.7 62.8 1.0 CB B:LEU525 3.8 36.6 1.0 CD1 B:LEU525 3.8 43.1 1.0 C B:HIS524 3.9 42.0 1.0 O B:GLY521 4.0 32.5 1.0 CAS B:XDH601 4.0 37.8 1.0 CB B:HIS524 4.0 39.8 1.0 CAO B:XDH601 4.0 47.9 1.0 O B:HIS524 4.2 42.3 1.0 CG B:LEU525 4.4 44.6 1.0 NE2 B:HIS524 4.5 46.8 1.0 CAI B:XDH601 4.5 38.2 1.0 CD2 B:HIS524 4.5 47.7 1.0 CA B:HIS524 4.6 37.2 1.0 CG B:MET528 4.7 47.7 1.0 CE B:MET528 4.7 56.2 1.0 CE B:MET343 4.8 43.7 1.0 C B:LEU525 4.9 40.4 1.0 C B:GLY521 5.0 33.4 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Hera-Lbd (Y537S) in Complex with Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:39.2 occ:0.97 CLAG B:XDH601 0.0 39.2 1.0 CAQ B:XDH601 1.7 38.6 1.0 CAN B:XDH601 2.7 37.3 1.0 CAK B:XDH601 2.7 34.4 1.0 OAD B:XDH601 2.9 37.0 1.0 C B:LEU387 3.6 25.4 1.0 O B:LEU387 3.6 24.7 1.0 N B:MET388 3.6 24.6 1.0 CA B:MET388 3.7 24.7 1.0 CG B:MET388 3.7 26.9 1.0 CB B:LEU387 3.7 26.5 1.0 CD2 B:LEU391 3.8 29.4 1.0 CAR B:XDH601 4.0 36.6 1.0 CAT B:XDH601 4.0 36.5 1.0 CB B:LEU391 4.1 25.7 1.0 CA B:LEU387 4.3 24.5 1.0 CB B:MET388 4.3 24.7 1.0 CAL B:XDH601 4.5 36.9 1.0 CG B:LEU391 4.6 26.9 1.0 CE1 B:PHE404 4.7 30.5 1.0 CD1 B:LEU384 4.7 24.8 1.0 CD1 B:LEU387 4.8 30.4 1.0 O B:HOH724 4.9 36.5 1.0 CG B:LEU387 4.9 30.8 1.0 C B:MET388 4.9 25.1 1.0 O B:LEU384 5.0 23.9 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of Hera-Lbd (Y537S) in Complex with Tcbpa


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 Hera-Lbd (Y537S) in Complex with Tcbpa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:36.2 occ:0.76 CLAH B:XDH601 0.0 36.2 0.8 CAR B:XDH601 1.7 36.6 1.0 CAN B:XDH601 2.7 37.3 1.0 CAL B:XDH601 2.7 36.9 1.0 OAD B:XDH601 2.9 37.0 1.0 OE1 B:GLU353 3.1 38.2 1.0 CG B:LEU349 3.5 30.3 1.0 CD2 B:LEU349 3.6 35.4 1.0 CB B:LEU349 3.7 29.2 1.0 O B:LEU346 3.7 30.2 1.0 N B:ALA350 3.7 27.5 1.0 CD B:GLU353 3.8 38.4 1.0 CD1 B:PHE404 3.8 31.4 1.0 CAQ B:XDH601 4.0 38.6 1.0 CAT B:XDH601 4.0 36.5 1.0 CA B:ALA350 4.1 29.8 1.0 OE2 B:GLU353 4.1 47.2 1.0 C B:LEU349 4.1 28.7 1.0 CB B:ALA350 4.3 28.7 1.0 CAK B:XDH601 4.5 34.4 1.0 CE1 B:PHE404 4.5 30.5 1.0 CA B:LEU349 4.6 28.6 1.0 C B:LEU346 4.6 30.4 1.0 CD2 B:LEU346 4.6 35.1 1.0 CA B:LEU346 4.7 31.4 1.0 O B:LEU349 4.7 29.9 1.0 CG B:PHE404 4.8 33.2 1.0 CB B:PHE404 4.8 32.7 1.0 CAA B:XDH601 4.9 39.1 1.0 CG B:GLU353 4.9 33.1 1.0 CD1 B:LEU349 4.9 31.8 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