Structure of PDB 3omp Chain B Binding Site BS02

Receptor Information
>3omp Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWA
KKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLD
RDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPL
VTAKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNK
GMEHLLNMKCKNVVPVYDLLLEML
Ligand information
Ligand IDW14
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-2,5,16H,3-4,6H2
InChIKeyOZASZYYBDFCSHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)C(=O)N2Cc1c(ccc(O)c1)CC2
CACTVS 3.370Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)CN(CC2)C(=O)C(F)(F)F
FormulaC11 H10 F3 N O2
Name2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
ChEMBLCHEMBL1615275
DrugBank
ZINC
PDB chain3omp Chain B Residue 1 [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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PDB3omp Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L301 A302 E305 L339 F356 G472
Binding residue
(residue number reindexed from 1)		L38 A39 E42 L76 F93 G201
Annotation score1
Binding affinityBindingDB: EC50=3800nM
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:3omp, PDBe:3omp, PDBj:3omp
PDBsum3omp
PubMed21381753
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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