Structure of PDB 2nv7 Chain B Binding Site BS02

Receptor Information
>2nv7 Chain B (length=225) 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
MEHLLNMKCKNVVPVYDLLLEMLNA
Ligand information
Ligand ID555
InChIInChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
InChIKeyVYQQTWUZKPWPRL-WOJGMQOQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O/N=C/c1ccc(c2ccc(O)cc2)c3ccccc13
CACTVS 3.341ON=Cc1ccc(c2ccc(O)cc2)c3ccccc13
ACDLabs 10.04Oc3ccc(c1ccc(\C=N\O)c2c1cccc2)cc3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2c3ccc(cc3)O)\C=N\O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2c3ccc(cc3)O)C=NO
FormulaC17 H13 N O2
Name4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
ChEMBLCHEMBL395308
DrugBankDB07150
ZINCZINC000016052260
PDB chain2nv7 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2nv7 ERbeta ligands. Part 5: synthesis and structure-activity relationships of a series of 4'-hydroxyphenyl-aryl-carbaldehyde oxime derivatives.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E305 M336 L339 F356 I373 I376 F377 H475 L476
Binding residue
(residue number reindexed from 1)		E43 M74 L77 F94 I111 I114 F115 H203 L204
Annotation score1
Binding affinityMOAD: ic50=5nM
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:2nv7, PDBe:2nv7, PDBj:2nv7
PDBsum2nv7
PubMed17188490
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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