Structure of PDB 2z4b Chain A Binding Site BS01

Receptor Information
>2z4b Chain A (length=221) 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
EHLLNMKVPVYDLLLEMLNAH
Ligand information
Ligand IDDC8
InChIInChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKeyQJSMFUTULGSHNQ-ZOBUZTSGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CC(F)(F)C[CH]24
CACTVS 3.341Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CC(F)(F)C[C@H]24
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2[C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O
ACDLabs 10.04FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)ccc(O)c3)C4
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O
FormulaC18 H16 F2 O3
Name(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
ChEMBLCHEMBL236718
DrugBankDB07638
ZINCZINC000014972438
PDB chain2z4b Chain A Residue 80 [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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PDB2z4b Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		M295 E305 M336 L339 I376 F377 H475 L476
Binding residue
(residue number reindexed from 1)		M29 E39 M70 L73 I110 F111 H202 L203
Annotation score1
Binding affinityMOAD: Ki=0.44nM
PDBbind-CN: -logKd/Ki=9.36,Ki=0.44nM
BindingDB: Ki=0.44nM
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:2z4b, PDBe:2z4b, PDBj:2z4b
PDBsum2z4b
PubMed17614275
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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