Structure of PDB 5kr9 Chain B Binding Site BS02

Receptor Information
>5kr9 Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDCUE
InChIInChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChIKeyZZIALNLLNHEQPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
ACDLabs 12.01O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
FormulaC15 H8 O5
NameCoumestrol;
3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
ChEMBLCHEMBL30707
DrugBank
ZINCZINC000000001219
PDB chain5kr9 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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PDB5kr9 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		E353 L391 M421 H524 L525
Binding residue
(residue number reindexed from 1)		E49 L87 M117 H209 L210
Annotation score1
Binding affinityBindingDB: IC50=75.7nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kr9, PDBe:5kr9, PDBj:5kr9
PDBsum5kr9
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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