Chlorine 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
Iodine	(I)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha, PDB code: 6pet:

Chlorine binding site 1 out of 1 in the Crystal Structure of 8-Hydroxychromene Compound 30 Bound to Estrogen Receptor Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl602 b:79.1 occ:1.00 HG3 A:GLU323 3.2 63.1 1.0 HE1 A:TRP393 3.8 57.5 1.0 OE1 A:GLU323 3.8 62.4 1.0 HD22 A:LEU320 3.9 64.6 1.0 HD23 A:LEU320 4.0 64.6 1.0 HD2 A:PHE445 4.0 43.9 1.0 HA3 A:GLY442 4.0 51.7 1.0 CG A:GLU323 4.1 52.6 1.0 HZ2 A:TRP393 4.1 64.4 1.0 HG13 A:VAL446 4.2 51.3 1.0 CD2 A:LEU320 4.3 53.8 1.0 CD A:GLU323 4.3 62.2 1.0 HD21 A:LEU320 4.3 64.6 1.0 NE1 A:TRP393 4.3 47.9 1.0 HA2 A:GLY442 4.4 51.7 1.0 HG11 A:VAL446 4.5 51.3 1.0 HG2 A:GLU323 4.6 63.1 1.0 O A:GLY442 4.6 48.1 1.0 CA A:GLY442 4.6 43.1 1.0 CZ2 A:TRP393 4.6 53.7 1.0 HE2 A:PHE445 4.7 49.1 1.0 CG1 A:VAL446 4.7 42.7 1.0 CE2 A:TRP393 4.8 46.8 1.0 CD2 A:PHE445 4.8 36.6 1.0 HG12 A:VAL446 4.8 51.3 1.0 HB3 A:GLU323 4.9 59.6 1.0 C A:GLY442 5.0 46.3 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