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BioLiP

Structure of PDB 2qzo Chain A Binding Site BS02

Receptor Information
>2qzo Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVLEE
KDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKG
MEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand IDKN1
InChIInChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChIKeyZDUDMCQPFKPISO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C
OpenEye OEToolkits 1.5.0C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
FormulaC17 H13 F3 N2 O2
Name4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
ChEMBLCHEMBL222501
DrugBankDB08047
ZINC
PDB chain2qzo 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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PDB2qzo Coupling of receptor conformation and ligand orientation determine graded activity.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		M343 E353 L387 M388 M421 F425 G521 H524
Binding residue
(residue number reindexed from 1)		M39 E49 L83 M84 M110 F114 G200 H203
Annotation score1
Binding affinityBindingDB: IC50=1300nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qzo, PDBe:2qzo, PDBj:2qzo
PDBsum2qzo
PubMed20924370
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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