Structure of PDB 5dtv Chain A Binding Site BS02

Receptor Information
>5dtv Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID5FS
InChIInChI=1S/C18H16O4S/c1-11-7-13(19)3-5-15(11)17-9-23(21,22)10-18(17)16-6-4-14(20)8-12(16)2/h3-10,19-20H,1-2H3
InChIKeyVCJJRUDBJHAKJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)cc3)C
CACTVS 3.385Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O
FormulaC18 H16 O4 S
Name3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
ChEMBL
DrugBank
ZINCZINC000584904942
PDB chain5dtv 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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PDB5dtv Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.295 Å
Binding residue
(original residue number in PDB)		L346 T347 L349 A350 E353 F404 F425 L525
Binding residue
(residue number reindexed from 1)		L39 T40 L42 A43 E46 F97 F118 L207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dtv, PDBe:5dtv, PDBj:5dtv
PDBsum5dtv
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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