Chlorine in PDB 7t2x: Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol and Grip Peptide

The structure of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol and Grip Peptide, PDB code: 7t2x was solved by C.Joiner, V.K.R.Sammeta, J.D.Norris, D.P.Mcdonnell, T.M.Wilson, S.W.Fanning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.78 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.132, 84.039, 58.914, 90, 109.47, 90
R / Rfree (%)	21.8 / 27.7

The binding sites of Chlorine atom in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol and Grip Peptide (pdb code 7t2x). 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 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol and Grip Peptide, PDB code: 7t2x:
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 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol 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 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:79.3 occ:1.00 CL1 A:EMY601 0.0 79.3 1.0 C5 A:EMY601 1.7 59.2 1.0 N2 A:EMY601 2.4 45.6 1.0 N1 A:EMY601 2.4 71.8 1.0 CD2 A:PHE425 3.2 50.0 1.0 CA A:PHE425 3.4 47.7 1.0 CD1 A:LEU428 3.5 33.9 1.0 C6 A:EMY601 3.6 40.6 1.0 N A:PHE425 3.6 54.3 1.0 CB A:PHE425 3.7 51.3 1.0 CG A:PHE425 3.7 42.1 1.0 C3 A:EMY601 3.7 57.6 1.0 CE A:MET421 4.0 60.2 1.0 CE2 A:PHE425 4.0 47.2 1.0 C A:ILE424 4.1 53.9 1.0 CZ A:PHE404 4.2 27.8 1.0 O A:ILE424 4.2 43.9 1.0 C4 A:EMY601 4.3 44.6 1.0 CD1 A:LEU402 4.4 47.3 1.0 N3 A:EMY601 4.4 42.5 1.0 O A:MET421 4.5 64.7 1.0 CG2 A:ILE424 4.5 53.2 1.0 CG A:MET421 4.5 58.9 1.0 C A:PHE425 4.7 47.8 1.0 CB A:ILE424 4.7 42.8 1.0 CD1 A:PHE425 4.8 40.5 1.0 S1 A:EMY601 4.8 53.7 1.0 CG A:LEU428 4.8 33.5 1.0 CE1 A:PHE404 4.9 39.3 1.0

Chlorine binding site 2 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol 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 2- Chloro-4-((4-Hydroxybenzyl)Amino)-5-Phenylthieno[2,3-D]Pyrimidin-6-Ol and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:55.5 occ:1.00 CL1 B:EMY601 0.0 55.5 1.0 C5 B:EMY601 1.7 35.6 1.0 N2 B:EMY601 2.3 36.9 1.0 N1 B:EMY601 2.4 37.0 1.0 CB B:PHE425 3.2 31.0 1.0 C6 B:EMY601 3.5 38.8 1.0 CD1 B:PHE425 3.5 58.6 1.0 CA B:PHE425 3.7 29.0 1.0 C3 B:EMY601 3.7 44.1 1.0 CD1 B:LEU428 3.7 17.4 1.0 CZ B:PHE404 3.7 20.3 1.0 CG B:PHE425 3.8 44.2 1.0 N B:PHE425 4.0 30.7 1.0 CE B:MET421 4.1 27.7 1.0 CG2 B:ILE424 4.1 34.8 1.0 O B:MET421 4.2 37.2 1.0 CD1 B:LEU402 4.2 25.8 1.0 CG B:MET421 4.2 34.6 1.0 C4 B:EMY601 4.3 37.4 1.0 C B:ILE424 4.4 28.1 1.0 CE1 B:PHE404 4.5 20.4 1.0 O B:ILE424 4.6 33.6 1.0 CE2 B:PHE404 4.7 20.2 1.0 CE1 B:PHE425 4.7 60.6 1.0 CB B:ILE424 4.7 38.0 1.0 N3 B:EMY601 4.7 25.1 1.0 SD B:MET421 4.8 30.0 1.0 CD1 B:LEU346 4.9 26.7 1.0 S1 B:EMY601 4.9 30.7 1.0 CD2 B:PHE425 5.0 54.6 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