Structure of PDB 2r6y Chain A Binding Site BS01

Receptor Information
>2r6y Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPSMMGLLTNLADRELVHMINWAK
RVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDR
NQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFL
SSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMVPLYDLLLEMLDAHRL
Ligand information
Ligand IDLLC
InChIInChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
InChIKeyJLERVPBPJHKRBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O
CACTVS 3.341Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCC5)cc4
ACDLabs 10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCC4)cc5
FormulaC27 H25 N O4 S
Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
ChEMBLCHEMBL10030
DrugBank
ZINC
PDB chain2r6y Chain A Residue 1 [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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PDB2r6y Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T347 A350 D351 E353 W383 L387 F404 M421 I424 H524 L525
Binding residue
(residue number reindexed from 1)		T35 A38 D39 E41 W71 L75 F92 M109 I112 H212 L213
Annotation score1
Binding affinityMOAD: Ki=0.32nM
PDBbind-CN: -logKd/Ki=9.49,Ki=0.32nM
BindingDB: IC50=120nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2r6y, PDBe:2r6y, PDBj:2r6y
PDBsum2r6y
PubMed18474858
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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