Structure of PDB 1x78 Chain A Binding Site BS02

Receptor Information
>1x78 Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNAHVL
Ligand information
Ligand ID244
InChIInChI=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
InChIKeyZKJVCUXZMYKTLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)c2oc3c(CC#N)cc(O)cc3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3cc(cc(c3o2)CC#N)O)O
ACDLabs 10.04N#CCc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
FormulaC16 H11 N O3
Name[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
ChEMBLCHEMBL184151
DrugBankDB06927
ZINCZINC000016051648
PDB chain1x78 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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PDB1x78 Structure-Based Design of Estrogen Receptor-Beta Selective Ligands
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M295 L298 L301 E305 L339 I376 F377 H475 L476
Binding residue
(residue number reindexed from 1)		M33 L36 L39 E43 L77 I114 F115 H203 L204
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14.0nM
BindingDB: IC50=14nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:1x78, PDBe:1x78, PDBj:1x78
PDBsum1x78
PubMed15548008
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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