Structure of PDB 5tn7 Chain B Binding Site BS02

Receptor Information
>5tn7 Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAH
Ligand information
Ligand ID7G2
InChIInChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-7,16-18H/b15-7+
InChIKeyZDSSMGFPICRDHW-VIZOYTHASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1c(cc(cc1)c2ccc(c(c2)\C=N\O)O)F
CACTVS 3.385ON=Cc1cc(ccc1O)c2ccc(O)c(F)c2
CACTVS 3.385O/N=C/c1cc(ccc1O)c2ccc(O)c(F)c2
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccc(c(c2)F)O)/C=N/O)O
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2ccc(c(c2)F)O)C=NO)O
FormulaC13 H10 F N O3
Name3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
ChEMBLCHEMBL475278
DrugBank
ZINCZINC000040935964
PDB chain5tn7 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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PDB5tn7 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.238 Å
Binding residue
(original residue number in PDB)		L346 A350 E353 L387 L391 L525
Binding residue
(residue number reindexed from 1)		L42 A46 E49 L83 L87 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tn7, PDBe:5tn7, PDBj:5tn7
PDBsum5tn7
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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