Structure of PDB 5tlm Chain A Binding Site BS02

Receptor Information
>5tlm Chain A (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMKLSDLLLEMLDAHR
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 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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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)		L346 E353 L387 L391 F425 H524
Binding residue
(residue number reindexed from 1)		L41 E48 L82 L86 F119 H208
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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