Iodine in PDB 6wok: Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6

The structure of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6, PDB code: 6wok was solved by J.R.Kiefer, M.Vinogradova, J.Liang, B.Zhang, X.Wang, S.Labadie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.45 / 2.31
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.609, 59.102, 94.718, 86.61, 74.78, 63.29
R / Rfree (%)	17.2 / 25

The structure of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6 also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Iodine atom in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6 (pdb code 6wok). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6, PDB code: 6wok:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range: probe atom residue distance (Å) B Occ D:I601 b:0.1 occ:1.00 I19 D:G9J601 0.0 0.1 1.0 C16 D:G9J601 2.1 0.9 1.0 C15 D:G9J601 3.0 80.9 1.0 C17 D:G9J601 3.0 72.5 1.0 CG2 D:THR347 4.1 47.7 1.0 CH2 D:TRP383 4.3 32.0 1.0 C14 D:G9J601 4.3 56.6 1.0 C18 D:G9J601 4.4 46.0 1.0 CD1 D:LEU525 4.4 49.2 1.0 OD1 D:ASP351 4.4 51.2 1.0 CB D:ALA350 4.6 32.3 1.0 CZ3 D:TRP383 4.7 34.0 1.0 CA D:THR347 4.8 49.0 1.0 C13 D:G9J601 4.9 48.5 1.0 CB D:THR347 5.0 48.1 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:74.5 occ:0.31 I19 A:G9J602 0.0 74.5 0.3 C31 A:U6D601 0.7 59.1 0.7 O30 A:U6D601 1.2 54.2 0.7 C32 A:U6D601 1.6 67.5 0.7 C16 A:G9J602 2.1 51.4 0.3 C26 A:U6D601 2.4 49.0 0.7 N33 A:U6D601 2.7 63.6 0.7 C25 A:U6D601 3.0 47.6 0.7 C15 A:G9J602 3.0 47.7 0.3 C17 A:G9J602 3.0 49.3 0.3 C36 A:U6D601 3.2 56.1 0.7 O A:VAL533 3.3 88.2 1.0 C27 A:U6D601 3.6 46.9 0.7 C34 A:U6D601 3.8 53.8 0.7 C14 A:G9J602 4.3 47.8 0.3 C18 A:G9J602 4.3 50.3 0.3 C24 A:U6D601 4.4 51.2 0.7 CG1 A:VAL533 4.4 82.2 1.0 CG2 A:THR347 4.4 45.7 1.0 C A:VAL533 4.5 83.6 1.0 CH2 A:TRP383 4.5 44.5 1.0 C35 A:U6D601 4.5 56.8 0.7 CD1 A:LEU525 4.6 63.9 1.0 CD2 A:LEU525 4.7 51.4 1.0 OD1 A:ASP351 4.7 70.2 1.0 C28 A:U6D601 4.8 45.1 0.7 CZ3 A:TRP383 4.8 37.7 1.0 CB A:ALA350 4.9 57.0 1.0 C13 A:G9J602 4.9 46.7 0.3

Iodine binding site 3 out of 3 in the Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Estrogen Receptor Alpha in Complex with Receptor Degrader 6 within 5.0Å range: probe atom residue distance (Å) B Occ C:I602 b:43.3 occ:0.33 I19 C:G9J602 0.0 43.3 0.3 O30 C:U6D601 1.0 42.5 0.7 C31 C:U6D601 1.4 46.6 0.7 C32 C:U6D601 1.8 52.3 0.7 C26 C:U6D601 2.0 44.9 0.7 C16 C:G9J602 2.1 45.7 0.3 N33 C:U6D601 2.4 57.6 0.7 C25 C:U6D601 2.6 46.4 0.7 C15 C:G9J602 3.0 51.2 0.3 C17 C:G9J602 3.1 47.0 0.3 C27 C:U6D601 3.2 52.9 0.7 C36 C:U6D601 3.5 58.5 0.7 C34 C:U6D601 3.8 54.0 0.7 C24 C:U6D601 4.0 49.6 0.7 CG2 C:THR347 4.1 41.1 1.0 CB C:ALA350 4.3 35.7 1.0 CH2 C:TRP383 4.3 45.8 1.0 C14 C:G9J602 4.3 52.8 0.3 C28 C:U6D601 4.4 53.3 0.7 C18 C:G9J602 4.4 49.0 0.3 C35 C:U6D601 4.4 57.6 0.7 CZ3 C:TRP383 4.5 43.0 1.0 OD1 C:ASP351 4.7 70.2 1.0 CD1 C:LEU525 4.7 47.9 1.0 C23 C:U6D601 4.7 48.1 0.7 CA C:THR347 4.7 62.5 1.0 OG1 C:THR347 4.8 41.7 1.0 CB C:THR347 4.8 41.1 1.0 C13 C:G9J602 4.9 47.2 0.3 F39 C:U6D601 4.9 53.8 0.7

J.Liang, R.Blake, J.Chang, L.S.Friedman, S.Goodacre, S.Hartman, E.R.Ingalla, J.R.Kiefer, T.Kleinheinz, S.Labadie, J.Li, K.W.Lai, J.Liao, V.Mody, N.Mclean, C.Metcalfe, M.Nannini, D.Otwine, Y.Ran, N.Ray, F.Roussel, A.Sambrone, D.Sampath, M.Vinogradova, J.Wai, T.Wang, K.Yeap, A.Young, J.Zbieg, B.Zhang, X.Zheng, Y.Zhong, X.Wang. Discovery of Gne-149 As A Full Antagonist and Efficient Degrader of Estrogen Receptor Alpha For Er+ Breast Cancer. Acs Med.Chem.Lett. V. 11 1342 2020.
ISSN: ISSN 1948-5875
PubMed: 32551022
DOI: 10.1021/ACSMEDCHEMLETT.0C00224