Structure of PDB 2q70 Chain B Binding Site BS01

Receptor Information
>2q70 Chain B (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVP
GFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQG
KSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLK
SLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSM
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 chain2q70 Chain B Residue 51 [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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PDB2q70 Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E353 L384 L391 R394 F404 I424 H524 L525
Binding residue
(residue number reindexed from 1)		E38 L69 L76 R79 F89 I109 H207 L208
Annotation score1
Binding affinityMOAD: Ki=8.3nM
BindingDB: Ki=8.3nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2q70, PDBe:2q70, PDBj:2q70
PDBsum2q70
PubMed17614275
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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