Structure of PDB 4ivw Chain A Binding Site BS02

Receptor Information
>4ivw Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID1GJ
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2
InChIKeyHVRNTWAUEFENJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O
ACDLabs 12.01FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
FormulaC21 H15 F3 N2 O2
Name4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain4ivw 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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PDB4ivw Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.06 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 F404 M421 I424 G521 H524 L525 L540
Binding residue
(residue number reindexed from 1)		L44 T45 A48 E51 L85 F102 M119 I122 G207 H210 L211 L226
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ivw, PDBe:4ivw, PDBj:4ivw
PDBsum4ivw
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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