Structure of PDB 4iw8 Chain A Binding Site BS02

Receptor Information
>4iw8 Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDKN3
InChIInChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3
InChIKeyDFKXJYQQWHKKOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
ACDLabs 12.01FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C
CACTVS 3.370CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
FormulaC19 H17 F3 N2 O2
Name4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4iw8 Chain A Residue 601 [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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PDB4iw8 Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.0375 Å
Binding residue
(original residue number in PDB)		E353 L387 M388 L391 R394 M421 G521
Binding residue
(residue number reindexed from 1)		E49 L83 M84 L87 R90 M115 G212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iw8, PDBe:4iw8, PDBj:4iw8
PDBsum4iw8
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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