Structure of PDB 5tn8 Chain A Binding Site BS02

Receptor Information
>5tn8 Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7G3
InChIInChI=1S/C13H11NO3/c15-12-4-1-9(2-5-12)10-3-6-13(16)11(7-10)8-14-17/h1-8,15-17H/b14-8-
InChIKeyINQGQXOIWVULMW-ZSOIEALJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc2ccc(c1cc(\C=N/O)c(O)cc1)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(c(c2)C=NO)O)O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(c(c2)/C=N\O)O)O
CACTVS 3.385ON=Cc1cc(ccc1O)c2ccc(O)cc2
CACTVS 3.385O\N=C/c1cc(ccc1O)c2ccc(O)cc2
FormulaC13 H11 N O3
Name3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
ChEMBL
DrugBank
ZINCZINC000584905390
PDB chain5tn8 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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PDB5tn8 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.652 Å
Binding residue
(original residue number in PDB)		M343 E353 L387 L391 F404 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M34 E44 L78 L82 F95 M112 H204 L205
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tn8, PDBe:5tn8, PDBj:5tn8
PDBsum5tn8
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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