Iodine in PDB 7msa: Gdc-9545 in Complex with Estrogen Receptor Alpha

The structure of Gdc-9545 in Complex with Estrogen Receptor Alpha, PDB code: 7msa was solved by J.R.Kiefer, M.Vinogradova, J.Liang, J.R.Zbieg, X.Wang, D.F.Ortwine, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.22 / 2.24
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.081, 58.937, 93.551, 86.43, 75.08, 63.25
R / Rfree (%)	19.4 / 24.6

The structure of Gdc-9545 in Complex with Estrogen Receptor Alpha also contains other interesting chemical elements:

Fluorine

(F)

10 atoms

The binding sites of Iodine atom in the Gdc-9545 in Complex with Estrogen Receptor Alpha (pdb code 7msa). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Gdc-9545 in Complex with Estrogen Receptor Alpha, PDB code: 7msa:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Gdc-9545 in Complex with Estrogen Receptor Alpha


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Gdc-9545 in Complex with Estrogen Receptor Alpha within 5.0Å range: probe atom residue distance (Å) B Occ D:I601 b:81.5 occ:1.00 I19 D:G9J601 0.0 81.5 1.0 C16 D:G9J601 2.1 67.8 1.0 C17 D:G9J601 3.0 61.2 1.0 C15 D:G9J601 3.0 68.8 1.0 O D:VAL533 4.1 95.5 1.0 OD1 D:ASP351 4.2 71.6 1.0 CH2 D:TRP383 4.3 67.6 1.0 C18 D:G9J601 4.3 59.9 1.0 C14 D:G9J601 4.3 63.7 1.0 CD2 D:LEU525 4.5 77.0 1.0 CZ3 D:TRP383 4.6 67.6 1.0 CG2 D:THR347 4.6 71.5 1.0 CD1 D:LEU525 4.7 74.5 1.0 OG1 D:THR347 4.7 69.3 1.0 CB D:ALA350 4.7 58.2 1.0 CA D:VAL534 4.8 88.9 1.0 C13 D:G9J601 4.8 65.8 1.0 CA D:THR347 4.8 68.8 1.0 C D:VAL533 4.9 97.1 1.0 CD D:PRO535 4.9 80.9 1.0 CB D:THR347 5.0 71.4 1.0

Iodine binding site 2 out of 2 in the Gdc-9545 in Complex with Estrogen Receptor Alpha


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Gdc-9545 in Complex with Estrogen Receptor Alpha within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:78.0 occ:1.00 I19 B:G9J601 0.0 78.0 1.0 C16 B:G9J601 2.1 63.8 1.0 C15 B:G9J601 3.0 66.8 1.0 C17 B:G9J601 3.0 62.3 1.0 CH2 B:TRP383 4.2 63.2 1.0 C14 B:G9J601 4.3 64.0 1.0 OD1 B:ASP351 4.3 77.8 1.0 CG2 B:THR347 4.4 72.6 1.0 C18 B:G9J601 4.4 62.8 1.0 CZ3 B:TRP383 4.4 62.0 1.0 N B:VAL534 4.6 96.8 1.0 CB B:ALA350 4.6 62.4 1.0 CA B:VAL534 4.7 92.8 1.0 CD1 B:LEU525 4.7 70.5 1.0 CD2 B:LEU525 4.8 73.9 1.0 C13 B:G9J601 4.9 61.6 1.0 CD B:PRO535 4.9 88.2 1.0 OG1 B:THR347 5.0 67.5 1.0 CA B:THR347 5.0 68.6 1.0

J.Liang, J.R.Zbieg. Gdc-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with An Exceptional Preclinical Profile For Er+ Breast Cancer To Be Published.