PDBsum entry 2iok

Transcription

PDB id

2iok

Loading ...

Contents

			Protein chains

					227 a.a. *

			Ligands

					IOK ×2

			Waters ×71

* Residue conservation analysis

PDB id:

2iok

Links

Name:

Transcription

Title:

Human estrogen receptor alpha ligand-binding domain in complex with compound 1d

Structure:

Estrogen receptor. Chain: a, b. Fragment: steroid-binding region, residues 306-554. Synonym: er, estradiol receptor, er-alpha. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: esr1, esr, nr3a1. Expressed in: escherichia coli. Expression_system_taxid: 562

Resolution:

2.40Å

R-factor:

0.215

R-free:

0.323

Authors:

P.M.D.Fitzgerald,N.Sharma

Key ref:

K.D.Dykstra et al. (2007). Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha. Bioorg Med Chem Lett, 17, 2322-2328. PubMed id: 17289385 DOI: 10.1016/j.bmcl.2007.01.054

Date:

10-Oct-06

Release date:

09-Oct-07

PROCHECK

	Headers

	References

Protein chains

P03372 (ESR1_HUMAN) - Estrogen receptor from Homo sapiens

Seq: Struc:

Seq: Struc:					595 a.a. 227 a.a.

Key:

PfamA domain

Secondary structure

CATH domain

DOI no: 10.1016/j.bmcl.2007.01.054	Bioorg Med Chem Lett 17:2322-2328 (2007)
PubMed id: 17289385

Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha.
K.D.Dykstra, L.Guo, E.T.Birzin, W.Chan, Y.T.Yang, E.C.Hayes, C.A.DaSilva, L.Y.Pai, R.T.Mosley, B.Kraker, P.M.Fitzgerald, F.DiNinno, S.P.Rohrer, J.M.Schaeffer, M.L.Hammond.

ABSTRACT

A novel class of indole ligands for estrogen receptor alpha have been discovered which exhibit potent affinity and high selectivity. Substitution of the bazedoxifene skeleton to the linker present in the HTS lead 1a provided 22b which was found to be 130-fold alpha-selective and acted as an antagonist of estradiol activity in uterine tissue and MCF-7 cancer cells.

Literature references that cite this PDB file's key reference

PubMed id

Reference

19063592

A.Amadasi, A.Mozzarelli, C.Meda, A.Maggi, and P.Cozzini (2009).
Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach.

Chem Res Toxicol, 22, 52-63.

The most recent references are shown first. Citation data come partly from CiteXplore and partly from an automated harvesting procedure. Note that this is likely to be only a partial list as not all journals are covered by either method. However, we are continually building up the citation data so more and more references will be included with time.