Structure of PDB 5du5 Chain B Binding Site BS02

Receptor Information
>5du5 Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNPLSDLLLEMLDAHRL
Ligand information
Ligand ID5G2
InChIInChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
InChIKeyYAJJGZGGQSGJNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O
CACTVS 3.385Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
ACDLabs 12.01C=1S(C=C(C=1c2c(Cl)cc(O)cc2)c3c(Cl)cc(O)cc3)(=O)=O
FormulaC16 H10 Cl2 O4 S
Name3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
ChEMBL
DrugBank
ZINCZINC000584905034
PDB chain5du5 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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PDB5du5 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.195 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M388 L525
Binding residue
(residue number reindexed from 1)		L41 T42 A45 E48 L82 M83 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5du5, PDBe:5du5, PDBj:5du5
PDBsum5du5
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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