Structure of PDB 3omq Chain B Binding Site BS02

Receptor Information
>3omq 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 IDW23
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
InChIKeyHADUTEDIBIZUBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F
CACTVS 3.370Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2
FormulaC10 H10 F3 N O3 S
Name2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
ChEMBLCHEMBL1615276
DrugBank
ZINCZINC000064754986
PDB chain3omq Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3omq Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L298 E305 F356 I373
Binding residue
(residue number reindexed from 1)		L35 E42 F93 I110
Annotation score1
Binding affinityBindingDB: EC50=600nM
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:3omq, PDBe:3omq, PDBj:3omq
PDBsum3omq
PubMed21381753
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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