Structure of PDB 1x7e Chain B Binding Site BS02

Receptor Information

>1x7e Chain B (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 B Residue 202 [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 M421 I424 L428 H524 L525
Binding residue (residue number reindexed from 1)	L42 E49 M117 I120 L124 H213 L214
Annotation score	1
Binding affinity	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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