Fluorine 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:

Iodine	(I)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha, PDB code: 6pet:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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 A:F601 b:0.9 occ:1.00 F28 A:ODY601 0.0 0.9 1.0 C27 A:ODY601 1.4 0.8 1.0 H56 A:ODY601 2.0 0.5 1.0 H57 A:ODY601 2.0 0.5 1.0 C25 A:ODY601 2.4 0.4 1.0 H51 A:ODY601 2.6 95.7 1.0 H53 A:ODY601 2.9 0.3 1.0 C24 A:ODY601 2.9 79.8 1.0 HA A:VAL533 3.4 0.9 1.0 H52 A:ODY601 3.5 95.7 1.0 N A:VAL533 3.7 0.1 1.0 C26 A:ODY601 3.8 77.1 1.0 H54 A:ODY601 4.0 92.5 1.0 CA A:VAL533 4.0 0.9 1.0 N23 A:ODY601 4.1 72.8 1.0 H49 A:ODY601 4.2 68.5 1.0 H A:VAL534 4.3 0.8 1.0 H55 A:ODY601 4.6 92.5 1.0 N A:VAL534 4.6 0.1 1.0 C A:VAL533 4.7 0.8 1.0 C22 A:ODY601 4.8 57.1 1.0 HG22 A:VAL533 4.9 0.3 1.0

Fluorine 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 Fluorine with other atoms in the F 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 B:F601 b:0.8 occ:1.00 F28 B:ODY601 0.0 0.8 1.0 C27 B:ODY601 1.4 0.6 1.0 H56 B:ODY601 2.0 0.9 1.0 H57 B:ODY601 2.0 0.9 1.0 C25 B:ODY601 2.4 0.2 1.0 H52 B:ODY601 2.6 95.5 1.0 C24 B:ODY601 2.8 79.6 1.0 H53 B:ODY601 2.9 0.8 1.0 H51 B:ODY601 3.3 95.5 1.0 C26 B:ODY601 3.7 71.9 1.0 H54 B:ODY601 3.9 86.3 1.0 N23 B:ODY601 4.0 67.0 1.0 H49 B:ODY601 4.1 44.9 1.0 H55 B:ODY601 4.6 86.3 1.0 C22 B:ODY601 4.7 37.4 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