Chlorine in PDB 3uuc: Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C

The structure of Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C, PDB code: 3uuc 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)	46.90 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.530, 58.640, 93.020, 75.64, 74.77, 62.82
R / Rfree (%)	21.4 / 25.5

The binding sites of Chlorine atom in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C (pdb code 3uuc). 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 (Wt) in Complex with Bisphenol-C, PDB code: 3uuc:
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 (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:52.6 occ:1.00 CLD A:0D11 0.0 52.6 1.0 CAM A:0D11 1.7 32.5 1.0 CAN A:0D11 2.8 34.5 1.0 CLC A:0D11 2.9 45.7 1.0 CAQ A:0D11 3.0 36.0 1.0 CAI A:0D11 3.1 39.6 1.0 CE A:MET421 3.4 50.3 1.0 CAJ A:0D11 4.0 36.0 1.0 CAE A:0D11 4.1 37.1 1.0 CAR A:0D11 4.2 38.2 1.0 SD A:MET421 4.2 61.4 1.0 CD2 A:LEU525 4.6 53.7 1.0 CE A:MET388 4.7 27.6 1.0 CAF A:0D11 4.8 36.8 1.0 CAK A:0D11 4.8 34.3 1.0 CAO A:0D11 4.8 38.4 1.0 CG2 A:ILE424 4.9 45.1 1.0 CD1 A:LEU384 4.9 23.8 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:45.7 occ:1.00 CLC A:0D11 0.0 45.7 1.0 CAM A:0D11 1.7 32.5 1.0 CAN A:0D11 2.9 34.5 1.0 CLD A:0D11 2.9 52.6 1.0 CAK A:0D11 3.2 34.3 1.0 CAR A:0D11 3.4 38.2 1.0 CD1 A:LEU428 3.6 28.8 1.0 CE A:MET388 4.0 27.6 1.0 CE1 A:PHE404 4.1 29.6 1.0 CAQ A:0D11 4.1 36.0 1.0 CG2 A:ILE424 4.3 45.1 1.0 CD2 A:LEU391 4.4 25.5 1.0 CAG A:0D11 4.4 28.8 1.0 CE A:MET421 4.4 50.3 1.0 CZ A:PHE404 4.5 27.3 1.0 CG A:MET388 4.5 22.5 1.0 CAL A:0D11 4.7 33.9 1.0 CE2 A:PHE425 4.7 43.1 1.0 CAI A:0D11 4.8 39.6 1.0 CG A:LEU428 4.9 27.0 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:49.7 occ:1.00 CLD B:0D11 0.0 49.7 1.0 CAM B:0D11 1.7 36.2 1.0 CAN B:0D11 2.9 31.3 1.0 CLC B:0D11 2.9 55.1 1.0 CAI B:0D11 3.1 29.7 1.0 CAQ B:0D11 3.3 30.1 1.0 CE1 B:PHE404 3.7 30.9 1.0 CD1 B:LEU428 3.8 30.2 1.0 CE B:MET421 4.0 49.6 1.0 CE B:MET388 4.1 18.8 1.0 CAR B:0D11 4.1 32.4 1.0 CZ B:PHE404 4.2 28.8 1.0 CD2 B:LEU391 4.2 27.9 1.0 CAE B:0D11 4.3 25.3 1.0 CAJ B:0D11 4.5 25.5 1.0 CG B:MET388 4.6 23.2 1.0 CE2 B:PHE425 4.7 45.6 1.0 CAK B:0D11 4.8 33.6 1.0 CD1 B:PHE404 4.9 28.3 1.0 CG2 B:ILE424 4.9 39.5 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:55.1 occ:1.00 CLC B:0D11 0.0 55.1 1.0 CAM B:0D11 1.7 36.2 1.0 CAN B:0D11 2.9 31.3 1.0 CE B:MET421 2.9 49.6 1.0 CLD B:0D11 2.9 49.7 1.0 CAR B:0D11 3.1 32.4 1.0 CAK B:0D11 3.2 33.6 1.0 CAL B:0D11 4.1 29.5 1.0 CAQ B:0D11 4.2 30.1 1.0 CAG B:0D11 4.2 27.7 1.0 SD B:MET421 4.2 56.4 1.0 CE B:MET388 4.6 18.8 1.0 CD2 B:LEU525 4.8 40.5 1.0 CAI B:0D11 4.8 29.7 1.0 CAH B:0D11 4.9 31.0 1.0 CAP B:0D11 5.0 30.8 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:41.7 occ:1.00 CLD C:0D11 0.0 41.7 1.0 CAM C:0D11 1.7 30.3 1.0 CAN C:0D11 2.9 30.8 1.0 CLC C:0D11 2.9 53.4 1.0 CAI C:0D11 3.1 27.9 1.0 CAQ C:0D11 3.3 30.1 1.0 CE1 C:PHE404 3.8 29.5 1.0 CD1 C:LEU428 3.8 24.1 1.0 CZ C:PHE404 4.1 29.3 1.0 CAR C:0D11 4.1 33.2 1.0 CD2 C:LEU391 4.1 24.7 1.0 CAE C:0D11 4.3 25.6 1.0 CE C:MET388 4.3 25.3 1.0 CAJ C:0D11 4.6 29.0 1.0 CG C:MET388 4.7 18.7 1.0 CAK C:0D11 4.7 31.9 1.0 CE2 C:PHE425 4.8 38.6 1.0 CG2 C:ILE424 4.8 36.0 1.0 CE C:MET421 4.8 53.1 1.0 CD1 C:PHE404 5.0 27.5 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:53.4 occ:1.00 CLC C:0D11 0.0 53.4 1.0 CAM C:0D11 1.7 30.3 1.0 CAN C:0D11 2.8 30.8 1.0 CLD C:0D11 2.9 41.7 1.0 CAR C:0D11 3.1 33.2 1.0 CAK C:0D11 3.1 31.9 1.0 CE C:MET421 3.7 53.1 1.0 CAL C:0D11 4.0 27.8 1.0 CAG C:0D11 4.1 33.0 1.0 CAQ C:0D11 4.2 30.1 1.0 SD C:MET421 4.6 62.4 1.0 CD2 C:LEU525 4.6 49.1 1.0 CAI C:0D11 4.7 27.9 1.0 CAH C:0D11 4.8 31.1 1.0 CAP C:0D11 4.9 33.9 1.0 CE C:MET388 4.9 25.3 1.0 CD1 C:LEU384 4.9 24.0 1.0 CG C:LEU525 5.0 46.4 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1 b:46.8 occ:1.00 CLD D:0D11 0.0 46.8 1.0 CAM D:0D11 1.7 37.0 1.0 CAN D:0D11 2.9 31.4 1.0 CLC D:0D11 2.9 58.9 1.0 CAI D:0D11 3.0 29.2 1.0 CAQ D:0D11 3.3 33.5 1.0 CE1 D:PHE404 3.8 33.1 1.0 CD1 D:LEU428 4.0 28.4 1.0 CE D:MET388 4.1 22.1 1.0 CZ D:PHE404 4.1 29.8 1.0 CAR D:0D11 4.1 34.1 1.0 CAE D:0D11 4.2 26.0 1.0 CD2 D:LEU391 4.4 28.0 1.0 CG D:MET388 4.5 23.7 1.0 CE D:MET421 4.5 50.3 1.0 CAJ D:0D11 4.6 30.8 1.0 CG2 D:ILE424 4.7 39.4 1.0 CAK D:0D11 4.8 36.9 1.0 CD1 D:PHE404 5.0 30.2 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of Hera-Lbd (Wt) in Complex with Bisphenol-C


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 (Wt) in Complex with Bisphenol-C within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1 b:58.9 occ:1.00 CLC D:0D11 0.0 58.9 1.0 CAM D:0D11 1.7 37.0 1.0 CAN D:0D11 2.8 31.4 1.0 CLD D:0D11 2.9 46.8 1.0 CAR D:0D11 3.1 34.1 1.0 CAK D:0D11 3.2 36.9 1.0 CE D:MET421 3.6 50.3 1.0 CAL D:0D11 4.0 30.8 1.0 CAQ D:0D11 4.1 33.5 1.0 CD2 D:LEU525 4.2 44.7 1.0 CAG D:0D11 4.2 33.5 1.0 SD D:MET421 4.5 62.4 1.0 CAI D:0D11 4.7 29.2 1.0 CE D:MET388 4.7 22.1 1.0 CAH D:0D11 4.8 32.3 1.0 CAP D:0D11 4.9 36.5 1.0 CG D:LEU525 4.9 41.1 1.0 CE D:MET343 5.0 46.7 1.0

V.Delfosse, M.Grimaldi, J.L.Pons, A.Boulahtouf, A.Le Maire, V.Cavailles, G.Labesse, W.Bourguet, P.Balaguer. Structural and Mechanistic Insights Into Bisphenols Action Provide Guidelines For Risk Assessment and Discovery of Bisphenol A Substitutes. Proc.Natl.Acad.Sci.Usa V. 109 14930 2012.
ISSN: ISSN 0027-8424
PubMed: 22927406
DOI: 10.1073/PNAS.1203574109