Structure of PDB 2qtu Chain A Binding Site BS01

Receptor Information
>2qtu Chain A (length=219) 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
EHLLNMKVYDLLLEMLNAH
Ligand information
Ligand ID3AS
InChIInChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
InChIKeyGPFRMIHXGMVMGF-BZSNNMDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COCc1cc(O)cc2[C@@H]3CC(F)(F)C[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
CACTVS 3.341COCc1cc(O)cc2[CH]3CC(F)(F)C[CH]3[CH](Oc12)c4ccc(O)cc4
ACDLabs 10.04FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)c(cc(O)c3)COC)C4
OpenEye OEToolkits 1.5.0COCc1cc(cc2c1OC(C3C2CC(C3)(F)F)c4ccc(cc4)O)O
OpenEye OEToolkits 1.5.0COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CC(C3)(F)F)c4ccc(cc4)O)O
FormulaC20 H20 F2 O4
Name(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
ChEMBLCHEMBL236720
DrugBankDB07036
ZINCZINC000014972457
PDB chain2qtu Chain A 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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PDB2qtu Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		L298 T299 E305 M336 L339 I373 I376 F377 H475 L476
Binding residue
(residue number reindexed from 1)		L32 T33 E39 M70 L73 I107 I110 F111 H202 L203
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.28,Ki=0.53nM
BindingDB: Ki=0.53nM
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:2qtu, PDBe:2qtu, PDBj:2qtu
PDBsum2qtu
PubMed17804226
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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