Structure of PDB 2qtu Chain B Binding Site BS01

Receptor Information
>2qtu Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKK
IPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRD
EGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKVYDLLLEMLNAHVL
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 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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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)		M295 L298 T299 E305 M336 L339 I373 I376 F377 H475 L476
Binding residue
(residue number reindexed from 1)		M30 L33 T34 E40 M71 L74 I108 I111 F112 H203 L204
Annotation score1
Binding affinityBindingDB: 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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