Structure of PDB 5tlf Chain B Binding Site BS02

Receptor Information
>5tlf 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
VYTFLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNPLSDLLLEMLDAHR
Ligand information
Ligand ID7EF
InChIInChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18(13-7-6-12(25)10-16(13)26)14-4-3-5-15(17(14)23-24)19(20,21)22/h3-8,10,25-26H,9H2,1-2H3
InChIKeyDKFBDLFTKAPOGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O)C
ACDLabs 12.01Oc1c(ccc(c1)O)c2n(nc3c2cccc3C(F)(F)F)C[C@H]=C(C)C
CACTVS 3.385CC(C)=CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
FormulaC19 H17 F3 N2 O2
Name4-[2-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain5tlf 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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PDB5tlf Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.204 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M421 G521 L525
Binding residue
(residue number reindexed from 1)		L42 T43 A46 E49 L83 M114 G210 L214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tlf, PDBe:5tlf, PDBj:5tlf
PDBsum5tlf
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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