Structure of PDB 2giu Chain A Binding Site BS01

Receptor Information
>2giu Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKK
IPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRD
EGKCEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVAD
SSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNK
GMEHLLNMVVPVYDLLLEMLNAHVL
Ligand information
Ligand IDFBR
InChIInChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
InChIKeyFTEBGBCQCYMDPH-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
OpenEye OEToolkits 1.5.0CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
CACTVS 3.341CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
CACTVS 3.341CCCC[C]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
ACDLabs 10.04O=C3C(Br)=C2c1c(cc(O)cc1)CC2(CCCC)CC3
FormulaC17 H19 Br O2
Name(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
ChEMBLCHEMBL211614
DrugBankDB07757
ZINCZINC000016052063
PDB chain2giu Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2giu The discovery of tetrahydrofluorenones as a new class of estrogen receptor beta-subtype selective ligands.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L298 E305 I373 I376 F377
Binding residue
(residue number reindexed from 1)		L33 E40 I107 I110 F111
Annotation score1
Binding affinityMOAD: ic50=1.5nM
PDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=1.8nM,EC50=4nM
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:2giu, PDBe:2giu, PDBj:2giu
PDBsum2giu
PubMed16632357
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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