Structure of PDB 2i0j Chain A Binding Site BS01

Receptor Information
>2i0j 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]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSM
Ligand information
Ligand IDI0G
InChIInChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
InChIKeyXIESSJVMWNJCGZ-VKJFTORMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O
CACTVS 3.341Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[CH]24
CACTVS 3.341Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24
ACDLabs 10.04Oc1ccc(cc1)C4Oc2c(cc(O)cc2)C3CCCC34
FormulaC18 H18 O3
Name(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
ChEMBLCHEMBL278703
DrugBankDB07933
ZINCZINC000012353762
PDB chain2i0j Chain A 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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PDB2i0j Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E353 L384 R394 F404 M421 I424 H524
Binding residue
(residue number reindexed from 1)		E48 L79 R89 F99 M116 I119 H217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.57,Ki=2.68nM
BindingDB: Ki=2.7nM,EC50=19.4nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2i0j, PDBe:2i0j, PDBj:2i0j
PDBsum2i0j
PubMed17034120
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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