Structure of PDB 5tlm Chain B Binding Site BS02

Receptor Information
>5tlm Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKG
MEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7EM
InChIInChI=1S/C22H16O3S/c23-17-7-1-14(2-8-17)20-13-21(15-3-9-18(24)10-4-15)26-22(20)16-5-11-19(25)12-6-16/h1-13,23-25H
InChIKeyPDYDEVVHZXJAQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)c2sc(c3ccc(O)cc3)c(c2)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(sc2c3ccc(cc3)O)c4ccc(cc4)O)O
ACDLabs 12.01Oc4ccc(c1sc(c(c1)c2ccc(O)cc2)c3ccc(cc3)O)cc4
FormulaC22 H16 O3 S
Name4,4',4''-(thiene-2,3,5-triyl)triphenol
ChEMBLCHEMBL2332580
DrugBank
ZINCZINC000095586924
PDB chain5tlm 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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PDB5tlm Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.497 Å
Binding residue
(original residue number in PDB)		E353 L387 L391 F404 M421 I424 F425
Binding residue
(residue number reindexed from 1)		E45 L79 L83 F96 M113 I116 F117
Annotation score1
Binding affinityBindingDB: EC50=485nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tlm, PDBe:5tlm, PDBj:5tlm
PDBsum5tlm
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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