Structure of PDB 4iv4 Chain A Binding Site BS02

Receptor Information
>4iv4 Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSTRPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVPLSDLLLEMLDAHR
Ligand information
Ligand ID1GS
InChIInChI=1S/C18H17F3N2O2/c1-10(2)9-23-17(12-7-6-11(24)8-15(12)25)13-4-3-5-14(16(13)22-23)18(19,20)21/h3-8,10,24-25H,9H2,1-2H3
InChIKeyXWMKKIQCFPTPKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
ACDLabs 12.01FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
FormulaC18 H17 F3 N2 O2
Name4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4iv4 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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PDB4iv4 Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L346 E353 L387 M421 G521 H524
Binding residue
(residue number reindexed from 1)		L38 E45 L79 M113 G203 H206
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iv4, PDBe:4iv4, PDBj:4iv4
PDBsum4iv4
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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