Structure of PDB 5drj Chain B Binding Site BS02

Receptor Information
>5drj Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID5EU
InChIInChI=1S/C17H12Cl2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3
InChIKeySYKYEGTTWRENSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc3ccc(c2cc(c(c1c(cc(cc1)O)Cl)s2)C)c(Cl)c3
OpenEye OEToolkits 1.9.2Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O
CACTVS 3.385Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl
FormulaC17 H12 Cl2 O2 S
Name4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)
ChEMBLCHEMBL2332577
DrugBank
ZINCZINC000095587488
PDB chain5drj 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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PDB5drj Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L346 E353 G420 M421 I424 G521 H524
Binding residue
(residue number reindexed from 1)		L42 E49 G116 M117 I120 G214 H217
Annotation score1
Binding affinityBindingDB: EC50=101nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5drj, PDBe:5drj, PDBj:5drj
PDBsum5drj
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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