Structure of PDB 4iv2 Chain A Binding Site BS02

Receptor Information
>4iv2 Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID1GR
InChIInChI=1S/C18H17F3N2O2/c1-10(2)9-23-17-13(4-3-5-14(17)18(19,20)21)16(22-23)12-7-6-11(24)8-15(12)25/h3-8,10,24-25H,9H2,1-2H3
InChIKeyPDWOJCOXEXKXOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
ACDLabs 12.01FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC(C)C
FormulaC18 H17 F3 N2 O2
Name4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4iv2 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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PDB4iv2 Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.14 Å
Binding residue
(original residue number in PDB)		L346 E353 L387 M388 R394 F404 M421 I424 H524
Binding residue
(residue number reindexed from 1)		L42 E49 L83 M84 R90 F100 M117 I120 H207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iv2, PDBe:4iv2, PDBj:4iv2
PDBsum4iv2
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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