Structure of PDB 4iui Chain A Binding Site BS02

Receptor Information
>4iui Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEEASMMGLLTNLADRELVHMINWAK
RVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDR
NQGKMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYIHRVLDK
ITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCS
DLLLEMLDAHR
Ligand information
Ligand ID1GQ
InChIInChI=1S/C18H17F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h4-8,10,24-25H,2-3,9H2,1H3
InChIKeySIJXMCUKTHJMFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC
OpenEye OEToolkits 1.7.6CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
CACTVS 3.370CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
FormulaC18 H17 F3 N2 O2
Name4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4iui 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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PDB4iui Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M343 L346 E353 L387 M388 L391 R394 M421 F425 G521 H524
Binding residue
(residue number reindexed from 1)		M31 L34 E41 L75 M76 L79 R82 M105 F109 G190 H193
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iui, PDBe:4iui, PDBj:4iui
PDBsum4iui
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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