Iodine in PDB 6pet: Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha

The structure of Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha, PDB code: 6pet was solved by J.R.Kiefer, M.Vinogradova, J.Liang, X.Wang, J.Zbieg, S.S.Labadie, B.Zhang, J.Li, W.Liang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.14 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.173, 58.746, 92.934, 77.57, 74.40, 63.09
R / Rfree (%)	17.3 / 23.2

The structure of Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Iodine atom in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha (pdb code 6pet). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha, PDB code: 6pet:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to 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 Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha within 5.0Å range: probe atom residue distance (Å) B Occ D:I601 b:73.2 occ:1.00 I19 D:G9J601 0.0 73.2 1.0 C16 D:G9J601 2.1 56.1 1.0 C15 D:G9J601 3.0 47.9 1.0 C17 D:G9J601 3.1 50.8 1.0 HH2 D:TRP383 3.4 71.0 1.0 HG23 D:THR347 3.5 63.4 1.0 HD13 D:LEU525 3.6 60.5 1.0 HB3 D:ALA350 4.0 52.5 1.0 HD11 D:LEU525 4.1 60.5 1.0 HZ3 D:TRP383 4.1 64.8 1.0 CH2 D:TRP383 4.1 59.2 1.0 HA D:THR347 4.2 56.0 1.0 CD1 D:LEU525 4.3 50.4 1.0 HD22 D:LEU525 4.3 68.6 1.0 H D:VAL534 4.3 0.5 1.0 HA D:VAL533 4.3 0.2 1.0 C14 D:G9J601 4.3 44.2 1.0 C18 D:G9J601 4.4 49.7 1.0 CG2 D:THR347 4.4 52.9 1.0 HB1 D:ALA350 4.4 52.5 1.0 CZ3 D:TRP383 4.5 54.0 1.0 N D:VAL534 4.5 0.7 1.0 OD1 D:ASP351 4.5 61.7 1.0 OG1 D:THR347 4.6 56.4 1.0 C D:VAL533 4.6 0.5 1.0 CB D:ALA350 4.6 43.7 1.0 HD21 D:LEU525 4.7 68.6 1.0 HG21 D:THR347 4.7 63.4 1.0 HB D:VAL533 4.8 0.1 1.0 HA D:VAL534 4.8 0.7 1.0 HD3 D:PRO535 4.9 0.9 1.0 C13 D:G9J601 4.9 45.9 1.0 CD2 D:LEU525 4.9 57.1 1.0 O D:VAL533 4.9 0.2 1.0 CA D:VAL533 4.9 1.0 1.0 HD2 D:PRO535 4.9 0.9 1.0 CB D:THR347 4.9 53.1 1.0 HD12 D:LEU525 4.9 60.5 1.0 HG22 D:THR347 5.0 63.4 1.0 CA D:THR347 5.0 46.6 1.0 HB2 D:ALA350 5.0 52.5 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to 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 Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha within 5.0Å range: probe atom residue distance (Å) B Occ C:I601 b:91.2 occ:1.00 I19 C:G9J601 0.0 91.2 1.0 C16 C:G9J601 2.1 55.5 1.0 C15 C:G9J601 3.0 56.2 1.0 C17 C:G9J601 3.1 48.1 1.0 HG23 C:THR347 3.4 64.8 1.0 HD13 C:LEU525 3.5 68.1 1.0 HH2 C:TRP383 3.6 56.1 1.0 O C:VAL533 3.8 0.5 1.0 HA C:VAL533 4.0 0.7 1.0 HB3 C:ALA350 4.0 47.5 1.0 HA C:THR347 4.2 59.3 1.0 HZ3 C:TRP383 4.2 54.0 1.0 HD11 C:LEU525 4.2 68.1 1.0 CH2 C:TRP383 4.2 46.7 1.0 CD1 C:LEU525 4.3 56.8 1.0 C14 C:G9J601 4.3 51.3 1.0 CG2 C:THR347 4.3 54.0 1.0 HB C:VAL533 4.3 0.8 1.0 C18 C:G9J601 4.4 48.4 1.0 HB1 C:ALA350 4.4 47.5 1.0 HD22 C:LEU525 4.4 75.4 1.0 CZ3 C:TRP383 4.6 45.0 1.0 CB C:ALA350 4.6 39.6 1.0 C C:VAL533 4.7 0.2 1.0 CA C:VAL533 4.7 0.6 1.0 HG21 C:THR347 4.7 64.8 1.0 HG22 C:THR347 4.8 64.8 1.0 OD1 C:ASP351 4.8 85.2 1.0 HD12 C:LEU525 4.9 68.1 1.0 OG1 C:THR347 4.9 47.3 1.0 C13 C:G9J601 4.9 53.9 1.0 HB2 C:ALA350 4.9 47.5 1.0 HD21 C:LEU525 5.0 75.4 1.0 CA C:THR347 5.0 49.4 1.0 CB C:THR347 5.0 48.9 1.0

S.S.Labadie, J.Li, R.A.Blake, J.H.Chang, S.Goodacre, S.J.Hartman, W.Liang, J.R.Kiefer, T.Kleinheinz, T.Lai, J.Liao, D.F.Ortwine, V.Mody, N.C.Ray, F.Roussel, M.Vinogradova, S.K.Yeap, B.Zhang, X.Zheng, J.R.Zbieg, J.Liang, X.Wang. Discovery of A C-8 Hydroxychromene As A Potent Degrader of Estrogen Receptor Alpha with Improved Rat Oral Exposure Over Gdc-0927. Bioorg.Med.Chem.Lett. V. 29 2090 2019.
ISSN: ESSN 1464-3405
PubMed: 31311734
DOI: 10.1016/J.BMCL.2019.07.013