Structure of PDB 4iw6 Chain A Binding Site BS02

Receptor Information
>4iw6 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID1GU
InChIInChI=1S/C18H15F3N2O2/c1-2-3-9-23-17(12-8-7-11(24)10-15(12)25)13-5-4-6-14(16(13)22-23)18(19,20)21/h2,4-8,10,24-25H,1,3,9H2
InChIKeyRKJSPKRUGGIGEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC\C=C
OpenEye OEToolkits 1.7.6C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
FormulaC18 H15 F3 N2 O2
Name4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4iw6 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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PDB4iw6 Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L346 A350 E353 L387 F404 M421 I424 G521 H524 L525 L540
Binding residue
(residue number reindexed from 1)		L43 A47 E50 L84 F101 M118 I121 G206 H209 L210 L225
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iw6, PDBe:4iw6, PDBj:4iw6
PDBsum4iw6
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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