Structure of PDB 5dwe Chain A Binding Site BS02

Receptor Information

>5dwe Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAP

Ligand information

Ligand ID

5G5

InChI

InChI=1S/C19H14ClNO2/c20-17-3-1-2-4-18(17)21-19(13-5-9-15(22)10-6-13)14-7-11-16(23)12-8-14/h1-12,22-23H

InChIKey

KCIOZMOTULBIRT-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)N=C(c2ccc(cc2)O)c3ccc(cc3)O)Cl
ACDLabs 12.01	Clc1c(cccc1)\N=C(\c2ccc(O)cc2)c3ccc(cc3)O
CACTVS 3.385	Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3

Formula

C19 H14 Cl N O2

Name

4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol

PDB chain

5dwe Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5dwe Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	1.92 Å
Binding residue (original residue number in PDB)	T347 A350 E353 F404 M421 I424 G521 L525
Binding residue (residue number reindexed from 1)	T41 A44 E47 F98 M115 I118 G205 L209
Annotation score	1
Binding affinity	BindingDB: EC50=1.000000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5dwe, PDBe:5dwe, PDBj:5dwe
PDBsum	5dwe
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]