Structure of PDB 5dwj Chain A Binding Site BS02

Receptor Information

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

SLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

5J2

InChI

InChI=1S/C19H14FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,22-24H/b21-19+

InChIKey

KZWDEXMYVJJSFV-XUTLUUPISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1/C(=N\c2ccc(cc2)F)/c3ccc(cc3O)O)O
CACTVS 3.385	Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
ACDLabs 12.01	Oc1ccc(cc1)\C(=N/c2ccc(F)cc2)c3c(cc(cc3)O)O
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=Nc2ccc(cc2)F)c3ccc(cc3O)O)O

Formula

C19 H14 F N O3

Name

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

PDB chain

5dwj Chain A 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	5dwj Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	2.001 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 L387 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	L39 T40 A43 E46 L80 M114 I117 H207 L208
Annotation score	1
Binding affinity	BindingDB: EC50=10.0nM

Enzymatic activity

Enzyme Commision number

External links

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

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