Structure of PDB 4zn7 Chain A Binding Site BS02

Receptor Information
>4zn7 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]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDDES
InChIInChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
InChIKeyRGLYKWWBQGJZGM-ISLYRVAYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
CACTVS 3.341CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O
OpenEye OEToolkits 1.5.0CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
CACTVS 3.341CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2
FormulaC18 H20 O2
NameDIETHYLSTILBESTROL
ChEMBLCHEMBL411
DrugBankDB00255
ZINCZINC000000001290
PDB chain4zn7 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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PDB4zn7 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution1.934 Å
Binding residue
(original residue number in PDB)		M343 A350 E353 L387 F404 M421 H524
Binding residue
(residue number reindexed from 1)		M39 A46 E49 L83 F100 M117 H210
Annotation score1
Binding affinityBindingDB: Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4zn7, PDBe:4zn7, PDBj:4zn7
PDBsum4zn7
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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