Chlorine in PDB 4iwf: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative, PDB code: 4iwf was solved by J.C.Nwachukwu, S.Srinivasan, A.A.Parent, V.Cavett, J.Nowak, T.S.Hughes, D.J.Kojetin, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.42 / 1.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.897, 83.036, 58.191, 90.00, 108.54, 90.00
R / Rfree (%)	17.3 / 20.9

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative (pdb code 4iwf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative, PDB code: 4iwf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative


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 Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:31.2 occ:0.23 CL A:15Q601 0.0 31.2 0.2 CAJ A:15Q601 1.0 29.9 0.7 H5 A:15Q601 1.1 35.9 0.7 CAH A:15Q601 1.2 28.5 0.7 H6 A:15Q601 1.5 34.2 0.7 CAP A:15Q601 1.7 33.9 0.2 CAS A:15Q601 2.3 29.5 0.7 CAN A:15Q601 2.5 36.6 0.7 CAQ A:15Q601 2.7 37.1 0.2 CAS A:15Q601 2.8 32.6 0.2 CAF A:15Q601 2.9 38.2 0.2 H1 A:15Q601 2.9 34.4 0.2 CAR A:15Q601 3.1 26.5 0.7 H4 A:15Q601 3.1 33.0 0.7 CAP A:15Q601 3.1 36.0 0.7 CAR A:15Q601 3.2 28.3 0.2 NAL A:15Q601 3.2 38.8 0.2 CAQ A:15Q601 3.2 37.9 0.7 CAK A:15Q601 3.3 28.7 0.2 CE1 A:PHE404 3.4 28.1 1.0 CAI A:15Q601 3.5 27.5 0.7 CZ A:PHE404 3.5 33.0 1.0 H8 A:15Q601 3.5 45.9 0.2 OAC A:15Q601 3.5 38.3 0.7 H7 A:15Q601 3.7 46.0 0.7 CD1 A:LEU428 3.7 30.2 1.0 CAN A:15Q601 4.0 40.4 0.2 CAJ A:15Q601 4.0 35.2 0.2 CAK A:15Q601 4.3 26.4 0.7 CD1 A:LEU346 4.3 40.0 1.0 CAI A:15Q601 4.3 27.1 0.2 OAA A:15Q601 4.4 35.3 0.2 CD2 A:LEU391 4.4 31.1 1.0 CAO A:15Q601 4.4 27.1 0.2 H11 A:15Q601 4.4 42.4 0.2 CE1 A:PHE425 4.5 34.2 1.0 H1 A:15Q601 4.5 31.7 0.7 CAH A:15Q601 4.5 37.4 0.2 CE A:MET388 4.6 24.3 1.0 CAF A:15Q601 4.7 42.8 0.7 H4 A:15Q601 4.7 32.5 0.2 CD1 A:PHE404 4.7 28.5 1.0 SD A:MET421 4.7 42.2 0.7 CAG A:15Q601 4.7 28.7 0.7 CL A:15Q601 4.8 33.2 0.7 H5 A:15Q601 4.8 42.3 0.2 CG2 A:ILE424 4.8 33.3 1.0 CE A:MET421 4.9 28.6 0.7 CE2 A:PHE404 4.9 31.8 1.0 CD1 A:PHE425 5.0 35.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative


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 Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:33.2 occ:0.73 CL A:15Q601 0.0 33.2 0.7 H5 A:15Q601 0.8 42.3 0.2 CAJ A:15Q601 0.8 35.2 0.2 CAH A:15Q601 1.3 37.4 0.2 H6 A:15Q601 1.6 44.9 0.2 CAP A:15Q601 1.7 36.0 0.7 CAS A:15Q601 2.1 32.6 0.2 CAN A:15Q601 2.6 40.4 0.2 CAS A:15Q601 2.7 29.5 0.7 H4 A:15Q601 2.8 32.5 0.2 H1 A:15Q601 2.8 31.7 0.7 CAQ A:15Q601 2.8 37.9 0.7 CAR A:15Q601 2.9 28.3 0.2 H8 A:15Q601 3.1 51.4 0.7 CAI A:15Q601 3.1 27.1 0.2 CAR A:15Q601 3.1 26.5 0.7 CAP A:15Q601 3.1 33.9 0.2 CAK A:15Q601 3.2 26.4 0.7 CAQ A:15Q601 3.2 37.1 0.2 CAF A:15Q601 3.3 42.8 0.7 OAC A:15Q601 3.6 42.4 0.2 CAJ A:15Q601 4.0 29.9 0.7 CAK A:15Q601 4.0 28.7 0.2 CAN A:15Q601 4.1 36.6 0.7 CB A:ALA350 4.1 26.5 1.0 CD1 A:LEU384 4.1 25.4 1.0 CAI A:15Q601 4.2 27.5 0.7 O A:LEU346 4.2 33.2 1.0 H7 A:15Q601 4.3 50.8 0.2 CAO A:15Q601 4.3 28.5 0.7 CAG A:15Q601 4.3 27.9 0.2 H1 A:15Q601 4.3 34.4 0.2 CB A:LEU346 4.5 38.6 1.0 CAH A:15Q601 4.5 28.5 0.7 NAL A:15Q601 4.6 44.6 0.7 H4 A:15Q601 4.6 33.0 0.7 C A:LEU346 4.6 36.8 1.0 CAF A:15Q601 4.7 38.2 0.2 H5 A:15Q601 4.7 35.9 0.7 CD2 A:LEU525 4.7 55.9 1.0 CL A:15Q601 4.8 31.2 0.2 H3 A:15Q601 4.8 33.5 0.2 FAD A:15Q601 4.9 29.9 0.7

Chlorine binding site 3 out of 3 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative


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 the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with A Dynamic Oxime-Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:46.7 occ:1.00 CL B:15Q601 0.0 46.7 1.0 CAP B:15Q601 1.7 39.0 1.0 CAS B:15Q601 2.6 35.7 1.0 CAQ B:15Q601 2.7 40.8 1.0 H1 B:15Q601 2.7 47.9 1.0 CAR B:15Q601 3.0 41.7 1.0 CAK B:15Q601 3.0 39.9 1.0 CAF B:15Q601 3.2 53.4 1.0 H8 B:15Q601 3.5 64.0 1.0 CAN B:15Q601 3.9 46.6 1.0 CAJ B:15Q601 3.9 37.4 1.0 CB B:ALA350 4.1 31.7 1.0 CAI B:15Q601 4.1 34.5 1.0 NAL B:15Q601 4.1 65.0 1.0 CAO B:15Q601 4.2 42.8 1.0 O B:LEU346 4.2 43.2 1.0 CD1 B:LEU384 4.3 31.3 1.0 CAH B:15Q601 4.4 41.6 1.0 H4 B:15Q601 4.5 41.4 1.0 C B:LEU346 4.5 43.3 1.0 CB B:LEU346 4.6 50.3 1.0 H5 B:15Q601 4.7 44.8 1.0 CG2 B:THR347 4.8 49.9 1.0 N B:THR347 4.9 40.6 1.0 CAM B:15Q601 5.0 40.4 1.0 CA B:THR347 5.0 41.9 1.0

S.Srinivasan, J.C.Nwachukwu, A.A.Parent, V.Cavett, J.Nowak, T.S.Hughes, D.J.Kojetin, J.A.Katzenellenbogen, K.W.Nettles. Ligand Binding Dynamics Rewire Cellular Signaling Via Estrogen Receptor-Alpha Nat.Chem.Biol. V. 9 326 2013.
ISSN: ISSN 1552-4450
PubMed: 23524984
DOI: 10.1038/NCHEMBIO.1214