Structure of PDB 1x7e Chain A Binding Site BS02

Receptor Information

>1x7e Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPVKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRL

Ligand information

Ligand ID

244

InChI

InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

InChIKey

ZKJVCUXZMYKTLT-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O
ACDLabs 10.04	N#CCc3cc(O)cc1c3oc(c1)c2ccc(O)cc2

Formula

C16 H11 N O3

Name

[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE

PDB chain

1x7e Chain A Residue 201 [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	1x7e Structure-Based Design of Estrogen Receptor-Beta Selective Ligands
Resolution	2.8 Å
Binding residue (original residue number in PDB)	L346 E353 F404 M421 I424 L428 H524 L525
Binding residue (residue number reindexed from 1)	L42 E49 F100 M117 I120 L124 H213 L214
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.97,IC50=1062.5nM BindingDB: IC50=1152nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1x7e, PDBe:1x7e, PDBj:1x7e
PDBsum	1x7e
PubMed	15548008
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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