Structure of PDB 2pog Chain B Binding Site BS01

Receptor Information
>2pog 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 IDWST
InChIInChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
InChIKeyFSYFYSFYUHBIHE-GLJUWKHASA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O
CACTVS 3.341Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[C@@H]4CCC[C@H]24
CACTVS 3.341Oc1ccc(cc1)[CH]2Oc3cccc(O)c3[CH]4CCC[CH]24
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)OC(C3C2CCC3)c4ccc(cc4)O)O
FormulaC18 H18 O3
Name(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
ChEMBL
DrugBankDB08737
ZINCZINC000014972418
PDB chain2pog Chain B Residue 301 [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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PDB2pog Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 2: structure-activity relationship studies on the benzopyran scaffold.
Resolution1.84 Å
Binding residue
(original residue number in PDB)
M343 E353 L384 L387 R394 F404 H524
Binding residue
(residue number reindexed from 1)
M28 E38 L69 L72 R79 F89 H207
Annotation score1
Binding affinityMOAD: Ki=0.29nM
BindingDB: Ki=0.35nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2pog, PDBe:2pog, PDBj:2pog
PDBsum2pog
PubMed17485205
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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