Structure of PDB 4iwc Chain A Binding Site BS02

Receptor Information
>4iwc 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]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID1GV
InChIInChI=1S/C18H16O2S/c1-11-9-13(19)3-5-15(11)17-7-8-18(21-17)16-6-4-14(20)10-12(16)2/h3-10,19-20H,1-2H3
InChIKeyYNNUHVCXPCSFPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(O)ccc1c2sc(cc2)c3ccc(O)cc3C
ACDLabs 12.01Oc3ccc(c2sc(c1c(cc(O)cc1)C)cc2)c(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2ccc(s2)c3ccc(cc3C)O)O
FormulaC18 H16 O2 S
Name4,4'-thiene-2,5-diylbis(3-methylphenol)
ChEMBLCHEMBL2332602
DrugBank
ZINCZINC000095586686
PDB chain4iwc 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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PDB4iwc Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Resolution2.24 Å
Binding residue
(original residue number in PDB)		M343 L346 E353 L387 M421 L525
Binding residue
(residue number reindexed from 1)		M39 L42 E49 L83 M117 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4iwc, PDBe:4iwc, PDBj:4iwc
PDBsum4iwc
PubMed23524984
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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