Chlorine in PDB 7rke: Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide

The structure of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide, PDB code: 7rke was solved by C.Joiner, V.K.R.Sammeta, J.D.Norris, D.P.Mcdonnell, T.M.Willson, S.W.Fanning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.49 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.027, 83.943, 58.662, 90, 108.66, 90
R / Rfree (%)	23.6 / 27.3

The binding sites of Chlorine atom in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide (pdb code 7rke). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide, PDB code: 7rke:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:27.9 occ:1.00 CL1 A:5VP601 0.0 27.9 1.0 C2 A:5VP601 1.8 21.5 1.0 N2 A:5VP601 2.7 19.8 1.0 N1 A:5VP601 2.7 21.9 1.0 CA A:PHE425 3.5 12.5 1.0 N A:PHE425 3.6 13.4 1.0 CD1 A:LEU428 3.6 15.1 1.0 CD2 A:PHE425 3.6 20.7 1.0 CE A:MET421 3.6 42.1 1.0 CB A:PHE425 3.8 17.5 1.0 C3 A:5VP601 3.9 19.2 1.0 CZ A:PHE404 3.9 13.5 1.0 C1 A:5VP601 4.0 17.3 1.0 CG A:PHE425 4.0 12.8 1.0 CG A:MET421 4.0 22.4 1.0 CD1 A:LEU402 4.1 13.1 1.0 CG2 A:ILE424 4.1 15.3 1.0 O A:MET421 4.1 22.1 1.0 C A:ILE424 4.1 16.7 1.0 CB A:ILE424 4.4 15.1 1.0 C4 A:5VP601 4.5 16.3 1.0 CE2 A:PHE425 4.5 18.0 1.0 O A:ILE424 4.6 14.1 1.0 SD A:MET421 4.7 35.3 1.0 CE1 A:PHE404 4.7 20.9 1.0 CE2 A:PHE404 4.9 24.7 1.0 CA A:ILE424 4.9 16.2 1.0 CG A:LEU428 4.9 9.9 1.0 C A:PHE425 4.9 12.1 1.0

Chlorine binding site 2 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4- (((2-Chloro-5-Phenylthieno[2,3-D]Pyrimidin-4-Yl)Amino)Methyl)Phenol and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:25.7 occ:1.00 CL1 B:5VP601 0.0 25.7 1.0 C2 B:5VP601 1.8 15.7 1.0 N2 B:5VP601 2.7 17.8 1.0 N1 B:5VP601 2.7 12.8 1.0 CA B:PHE425 3.4 9.4 1.0 N B:PHE425 3.5 12.8 1.0 CD2 B:PHE425 3.5 13.6 1.0 CD1 B:LEU428 3.5 8.3 1.0 CB B:PHE425 3.6 13.0 1.0 CZ B:PHE404 3.7 13.8 1.0 CG B:PHE425 3.8 12.4 1.0 CD1 B:LEU402 3.9 9.9 1.0 C3 B:5VP601 3.9 15.7 1.0 C1 B:5VP601 4.0 10.4 1.0 CG B:MET421 4.0 23.3 1.0 C B:ILE424 4.1 9.7 1.0 CG2 B:ILE424 4.2 19.4 1.0 O B:MET421 4.3 17.4 1.0 CE2 B:PHE425 4.4 12.9 1.0 C4 B:5VP601 4.5 10.5 1.0 CE1 B:PHE404 4.5 12.8 1.0 O B:ILE424 4.5 13.0 1.0 CE2 B:PHE404 4.5 12.9 1.0 CB B:ILE424 4.6 18.4 1.0 SD B:MET421 4.7 26.0 1.0 C B:PHE425 4.8 13.6 1.0 CG B:LEU428 4.9 7.5 1.0 CA B:ILE424 5.0 13.4 1.0 CD1 B:PHE425 5.0 16.2 1.0

V.R.Sammeta, J.D.Norris, S.Artham, C.D.Torrice, J.Byemerwa, C.Joiner, S.W.Fanning, D.P.Mcdonnell, T.M.Willson. A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on A Thieno[2,3- D ]Pyrimidine Core. Acs Med.Chem.Lett. V. 13 1151 2022.
ISSN: ISSN 1948-5875
PubMed: 35859859
DOI: 10.1021/ACSMEDCHEMLETT.2C00180