Structure of PDB 5kr9 Chain A Binding Site BS02

Receptor Information
>5kr9 Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
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 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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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)		M343 E353 L387 M388 L391 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M40 E50 L84 M85 L88 M118 H211 L212
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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