Structure of PDB 4iu7 Chain B Binding Site BS02

Receptor Information
>4iu7 Chain B (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID1GM
InChIInChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3
InChIKeyKBGLTSFNAOPVIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC
OpenEye OEToolkits 1.7.6CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
CACTVS 3.370CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
FormulaC16 H13 F3 N2 O2
Name4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4iu7 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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PDB4iu7 Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.29 Å
Binding residue
(original residue number in PDB)		L346 A350 E353 L387 M421 I424 G521 L525
Binding residue
(residue number reindexed from 1)		L42 A46 E49 L83 M115 I118 G209 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iu7, PDBe:4iu7, PDBj:4iu7
PDBsum4iu7
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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