Structure of PDB 4iw6 Chain B Binding Site BS02

Receptor Information
>4iw6 Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
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 B 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 I424 L428 G521 L525 L540
Binding residue
(residue number reindexed from 1)		L42 A46 E49 L83 F100 I117 L121 G208 L212 L227
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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