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Fluorine in PDB 5t92: Estrogen Receptor Alpha Ligand Binding Domain in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid

Protein crystallography data

The structure of Estrogen Receptor Alpha Ligand Binding Domain in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid, PDB code: 5t92 was solved by C.Kirby, J.Baird, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.06 / 2.22
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 105.220, 53.890, 97.110, 90.00, 114.11, 90.00
R / Rfree (%) 24 / 28.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid (pdb code 5t92). 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 in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid, PDB code: 5t92:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5t92

Go back to Fluorine Binding Sites List in 5t92
Fluorine binding site 1 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid


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 in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:41.4
occ:1.00
F27 A:77W601 0.0 41.4 1.0
C17 A:77W601 1.3 39.7 1.0
C16 A:77W601 2.4 39.8 1.0
C18 A:77W601 2.4 39.3 1.0
CD1 A:ILE424 3.1 64.2 1.0
ND1 A:HIS524 3.3 59.8 1.0
CG A:MET421 3.4 74.3 1.0
CB A:HIS524 3.5 53.1 1.0
C15 A:77W601 3.6 38.0 1.0
CG A:HIS524 3.6 57.4 1.0
C19 A:77W601 3.7 39.2 1.0
CA A:GLY521 3.7 37.2 1.0
SD A:MET421 3.7 78.7 1.0
O A:GLY521 3.8 37.9 1.0
C14 A:77W601 4.1 39.5 1.0
C A:GLY521 4.3 39.3 1.0
CE1 A:HIS524 4.3 59.6 1.0
CG1 A:ILE424 4.4 54.6 1.0
CE A:MET421 4.6 75.5 1.0
CD2 A:HIS524 4.7 59.9 1.0
CB A:ILE424 4.7 54.2 1.0
CA A:HIS524 4.8 51.4 1.0
N A:GLY521 4.8 37.7 1.0
CB A:MET421 4.8 70.5 1.0
O A:LYS520 4.8 45.0 1.0
CG2 A:ILE424 4.9 54.3 1.0
CG A:LEU525 5.0 61.6 1.0
N A:LEU525 5.0 49.7 1.0

Fluorine binding site 2 out of 2 in 5t92

Go back to Fluorine Binding Sites List in 5t92
Fluorine binding site 2 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid


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 in Complex with (2E)-3- {4-[(1R)-2-(4-Fluorophenyl)-6-Hydroxy-1-Methy L-1,2,3,4- Tetrahydroisoquinolin-1-Yl]Phenyl}Prop-2-Enoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:43.0
occ:1.00
F27 B:77W601 0.0 43.0 1.0
C17 B:77W601 1.3 41.0 1.0
C16 B:77W601 2.3 38.8 1.0
C18 B:77W601 2.4 42.6 1.0
CB B:HIS524 3.2 57.6 1.0
CD1 B:ILE424 3.3 52.1 1.0
CA B:GLY521 3.5 40.3 1.0
CG B:MET421 3.6 71.0 1.0
O B:GLY521 3.6 44.2 1.0
C15 B:77W601 3.6 36.5 1.0
ND1 B:HIS524 3.6 63.9 1.0
CG B:HIS524 3.6 61.6 1.0
C19 B:77W601 3.6 41.3 1.0
SD B:MET421 4.0 76.4 1.0
C B:GLY521 4.0 44.7 1.0
C14 B:77W601 4.1 38.9 1.0
N B:GLY521 4.5 41.2 1.0
CE B:MET421 4.5 72.8 1.0
CA B:HIS524 4.6 56.4 1.0
O B:LYS520 4.6 44.1 1.0
CG1 B:ILE424 4.6 50.3 1.0
CE1 B:HIS524 4.6 63.3 1.0
CD2 B:HIS524 4.7 63.7 1.0
C B:LYS520 4.9 43.5 1.0
CB B:ILE424 5.0 51.2 1.0
N B:LEU525 5.0 58.2 1.0
N B:HIS524 5.0 55.2 1.0
CB B:MET421 5.0 66.3 1.0

Reference:

H.E.Burks, T.Abrams, C.A.Kirby, J.Baird, A.Fekete, L.G.Hamann, S.Kim, F.Lombardo, A.Loo, D.Lubicka, K.Macchi, D.P.Mcdonnell, Y.Mishina, J.D.Norris, J.Nunez, C.Saran, Y.Sun, N.M.Thomsen, C.Wang, J.Wang, S.Peukert. Discovery of An Acrylic Acid Based Tetrahydroisoquinoline As An Orally Bioavailable Selective Estrogen Receptor Degrader For Er Alpha + Breast Cancer. J. Med. Chem. V. 60 2790 2017.
ISSN: ISSN 1520-4804
PubMed: 28296398
DOI: 10.1021/ACS.JMEDCHEM.6B01468
Page generated: Tue Jul 15 07:49:27 2025

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