Structure of PDB 2z4b Chain B Binding Site BS01

Receptor Information
>2z4b Chain B (length=224) 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
MEHLLNMKVPVYDLLLEMLNAHVL
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 B Residue 81 [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 I376 H475 L476
Binding residue
(residue number reindexed from 1)		M30 E40 M71 I111 H203 L204
Annotation score1
Binding affinityMOAD: 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

View graph for
Molecular Function
View graph for
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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