Structure of PDB 2jj3 Chain A Binding Site BS01

Receptor Information
>2jj3 Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKKI
PGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDE
GKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVSS
RKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGM
EHLLNMKNVVPVYDLLLEMLNAH
Ligand information
Ligand IDJJ3
InChIInChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
InChIKeyRHQLNMNKTIOREN-AOIWGVFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O
OpenEye OEToolkits 1.5.0COCc1cc(cc2c1OC(C3C2CCC3)c4ccc(cc4)O)O
CACTVS 3.341COCc1cc(O)cc2[CH]3CCC[CH]3[CH](Oc12)c4ccc(O)cc4
ACDLabs 10.04Oc1ccc(cc1)C4Oc2c(cc(O)cc2C3CCCC34)COC
CACTVS 3.341COCc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
FormulaC20 H22 O4
Name(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
ChEMBLCHEMBL236086
DrugBankDB08020
ZINCZINC000006716343
PDB chain2jj3 Chain A Residue 1499 [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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PDB2jj3 Benzopyrans as Selective Estrogen Receptor Beta Agonists (Serbas). Part 4: Functionalization of the Benzopyran A-Ring.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		M295 L298 T299 A302 E305 L339 F356 H475 L476 V487
Binding residue
(residue number reindexed from 1)		M29 L32 T33 A36 E39 L73 F90 H202 L203 V212
Annotation score1
Binding affinityMOAD: Ki=0.28nM
PDBbind-CN: -logKd/Ki=9.55,Ki=0.28nM
BindingDB: Ki=0.28nM
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:2jj3, PDBe:2jj3, PDBj:2jj3
PDBsum2jj3
PubMed17662603
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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