Fluorine in PDB 7y8f: Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O and Grip Peptide

The structure of Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O and Grip Peptide, PDB code: 7y8f was solved by J.Min, H.B.Hu, Y.Yang, C.E.Dong, H.B.Zhou, C.-C.Chen, R.-T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.22 / 2.22
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	52.741, 101.584, 195.304, 90, 90, 90
R / Rfree (%)	18.8 / 25.1

The binding sites of Fluorine atom in the Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O and Grip Peptide (pdb code 7y8f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O and Grip Peptide, PDB code: 7y8f:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O 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 Mutant in Complex with An Inhibitor 29O and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:229.1 occ:1.00 FBM B:IC7601 0.0 229.1 1.0 CBK B:IC7601 1.1 225.1 1.0 FBL B:IC7601 1.9 238.0 1.0 FBJ B:IC7601 2.0 215.8 1.0 CBC B:IC7601 2.2 216.9 1.0 O B:HIS524 2.5 86.4 1.0 CBB B:IC7601 2.8 206.4 1.0 CBD B:IC7601 3.3 200.2 1.0 C B:HIS524 3.7 77.9 1.0 CBA B:IC7601 4.2 189.5 1.0 CB B:HIS524 4.2 90.7 1.0 CG1 B:VAL418 4.3 119.7 1.0 CA B:HIS524 4.3 81.6 1.0 CBE B:IC7601 4.5 184.4 1.0 N B:LEU525 4.8 77.5 1.0 CB B:VAL418 4.8 127.6 1.0 CB B:SER527 4.8 85.5 1.0 CAZ B:IC7601 4.9 175.0 1.0

Fluorine binding site 2 out of 3 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O 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 Mutant in Complex with An Inhibitor 29O and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:215.8 occ:1.00 FBJ B:IC7601 0.0 215.8 1.0 CBK B:IC7601 1.2 225.1 1.0 FBL B:IC7601 1.9 238.0 1.0 FBM B:IC7601 2.0 229.1 1.0 CBC B:IC7601 2.2 216.9 1.0 CBD B:IC7601 2.7 200.2 1.0 N B:GLY420 3.2 83.7 1.0 CBB B:IC7601 3.5 206.4 1.0 O B:HIS524 3.9 86.4 1.0 C B:VAL418 4.0 110.4 1.0 CG1 B:VAL418 4.0 119.7 1.0 CBE B:IC7601 4.1 184.4 1.0 CB B:HIS524 4.1 90.7 1.0 CA B:GLY420 4.3 88.7 1.0 N B:MET421 4.3 88.3 1.0 C B:GLY420 4.3 96.5 1.0 CB B:VAL418 4.4 127.6 1.0 CBA B:IC7601 4.7 189.5 1.0 O B:VAL418 4.7 89.1 1.0 CA B:VAL418 4.7 123.4 1.0 C B:HIS524 4.8 77.9 1.0 CD2 B:HIS524 4.8 111.7 1.0 CG B:HIS524 4.8 107.3 1.0 CA B:HIS524 4.8 81.6 1.0 O B:GLY420 4.8 101.4 1.0 CAZ B:IC7601 5.0 175.0 1.0

Fluorine binding site 3 out of 3 in the Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O and Grip Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with An Inhibitor 29O and Grip Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:238.0 occ:1.00 FBL B:IC7601 0.0 238.0 1.0 CBK B:IC7601 1.3 225.1 1.0 FBM B:IC7601 1.9 229.1 1.0 FBJ B:IC7601 1.9 215.8 1.0 CBC B:IC7601 2.1 216.9 1.0 CBB B:IC7601 2.7 206.4 1.0 CG1 B:VAL418 2.9 119.7 1.0 CB B:VAL418 3.1 127.6 1.0 CBD B:IC7601 3.2 200.2 1.0 C B:VAL418 3.7 110.4 1.0 CA B:VAL418 4.0 123.4 1.0 CBA B:IC7601 4.0 189.5 1.0 O B:HIS524 4.2 86.4 1.0 CG2 B:VAL418 4.2 127.4 1.0 CBE B:IC7601 4.3 184.4 1.0 N B:GLY420 4.6 83.7 1.0 CG B:MET421 4.6 103.8 1.0 CAZ B:IC7601 4.7 175.0 1.0 O B:VAL418 4.8 89.1 1.0 CE B:MET421 4.9 106.5 1.0 CG B:MET343 5.0 91.4 1.0 SD B:MET343 5.0 100.0 1.0

L.Xin, J.Min, H.Hu, Y.Li, C.Du, B.Xie, Y.Cheng, X.Deng, X.Deng, K.Shen, J.Huang, C.C.Chen, R.T.Guo, C.Dong, H.B.Zhou. Structure-Guided Identification of Novel Dual-Targeting Estrogen Receptor Alpha Degraders with Aromatase Inhibitory Activity For the Treatment of Endocrine-Resistant Breast Cancer. Eur.J.Med.Chem. V. 253 15328 2023.
ISSN: ISSN 0223-5234
PubMed: 37037140
DOI: 10.1016/J.EJMECH.2023.115328