Structure of PDB 5dwi Chain B Binding Site BS02

Receptor Information

>5dwi Chain B (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNPLSDLLLEMLDAHR

Ligand information

Ligand ID

5G3

InChI

InChI=1S/C19H14ClNO3/c20-16-3-1-2-4-17(16)21-19(12-5-7-13(22)8-6-12)15-10-9-14(23)11-18(15)24/h1-11,22-24H/b21-19+

InChIKey

UIOWBFRSDFQEIM-XUTLUUPISA-N

SMILES

Software	SMILES
ACDLabs 12.01	Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(Cl)cccc2)cc3
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)/N=C(\c2ccc(cc2)O)/c3ccc(cc3O)O)Cl
CACTVS 3.385	Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3O
OpenEye OEToolkits 1.9.2	c1ccc(c(c1)N=C(c2ccc(cc2)O)c3ccc(cc3O)O)Cl

Formula

C19 H14 Cl N O3

Name

4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol

PDB chain

5dwi Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5dwi Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.43 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 L387 L391 R394 M421 I424 G521 L525
Binding residue (residue number reindexed from 1)	L40 T41 A44 E47 L81 L85 R88 M115 I118 G206 L210
Annotation score	1
Binding affinity	BindingDB: EC50=0.100000nM

Enzymatic activity

Enzyme Commision number

External links

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

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