Fluorine in PDB 7jhd: Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide

The structure of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide, PDB code: 7jhd was solved by S.W.Fanning, B.Abderraman, P.Y.Maximov, V.C.Jordan, G.L.Greene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.90 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.030, 82.436, 58.677, 90.00, 110.75, 90.00
R / Rfree (%)	22.3 / 26.5

The binding sites of Fluorine atom in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide (pdb code 7jhd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide, PDB code: 7jhd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:35.7 occ:1.00 FAY A:V9J601 0.0 35.7 1.0 CAV A:V9J601 1.3 34.7 1.0 CAU A:V9J601 2.4 34.3 1.0 CAW A:V9J601 2.4 34.0 1.0 CG2 A:THR347 3.2 30.2 1.0 CD2 A:LEU525 3.3 40.7 1.0 CAT A:V9J601 3.6 33.8 1.0 CAX A:V9J601 3.6 33.4 1.0 CD2 A:LEU540 4.0 39.2 1.0 CD1 A:LEU525 4.0 38.0 1.0 CA A:THR347 4.1 34.2 1.0 CAJ A:V9J601 4.1 33.2 1.0 CB A:THR347 4.2 37.6 1.0 CG A:LEU525 4.2 39.3 1.0 CE A:MET343 4.3 54.8 1.0 N A:THR347 4.4 33.1 1.0 C A:LEU346 4.8 33.9 1.0 CG A:LEU540 4.9 38.2 1.0 O A:LEU346 4.9 33.8 1.0 CB A:ALA350 5.0 29.4 1.0

Fluorine binding site 2 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with Ttc-352 and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:44.1 occ:1.00 FAY B:V9J601 0.0 44.1 1.0 CAV B:V9J601 1.3 42.6 1.0 CAU B:V9J601 2.4 41.7 1.0 CAW B:V9J601 2.4 41.9 1.0 CG2 B:THR347 3.2 51.4 1.0 CAT B:V9J601 3.6 41.4 1.0 CAX B:V9J601 3.6 41.5 1.0 CG B:LEU525 3.7 50.3 1.0 CE B:MET343 3.8 80.3 1.0 CD1 B:LEU525 3.8 49.7 1.0 CD2 B:LEU525 3.8 48.8 1.0 CA B:THR347 4.0 47.1 1.0 CD2 B:LEU540 4.1 56.4 1.0 CAJ B:V9J601 4.1 41.4 1.0 CB B:THR347 4.1 50.9 1.0 N B:THR347 4.2 46.2 1.0 C B:LEU346 4.7 45.9 1.0 O B:LEU346 4.9 44.5 1.0 SD B:MET343 4.9 93.6 1.0

B.Abderrahman, P.Y.Maximov, R.F.Curpan, S.W.Fanning, J.S.Hanspal, P.Fan, C.E.Foulds, Y.Chen, A.Malovannaya, A.Jain, R.Xiong, G.L.Greene, D.A.Tonetti, G.R.J.Thatcher, V.C.Jordan. Rapid Induction of the Unfolded Protein Response and Apoptosis By Estrogen Mimic Ttc-352 For the Treatment of Endocrine-Resistant Breast Cancer. Mol.Cancer Ther. 2020.
ISSN: ESSN 1538-8514
PubMed: 33177154
DOI: 10.1158/1535-7163.MCT-20-0563