Structure of PDB 5krf Chain A Binding Site BS02

Receptor Information
>5krf 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]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID6WL
InChIInChI=1S/C15H11F3N2O2/c1-20-14-10(3-2-4-11(14)15(16,17)18)13(19-20)9-6-5-8(21)7-12(9)22/h2-7,21-22H,1H3
InChIKeyGRCDZFUAPCSCFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
CACTVS 3.385Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
FormulaC15 H11 F3 N2 O2
Name4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain5krf 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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PDB5krf Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.193 Å
Binding residue
(original residue number in PDB)		M343 E353 L387 L391 R394 F404 M421 G521 H524
Binding residue
(residue number reindexed from 1)		M40 E50 L84 L88 R91 F101 M118 G207 H210
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5krf, PDBe:5krf, PDBj:5krf
PDBsum5krf
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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