Structure of PDB 5tll Chain B Binding Site BS02

Receptor Information
>5tll Chain B (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7EL
InChIInChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-7,16-18H/b15-7+
InChIKeyUPNYTTDLLBLJGJ-VIZOYTHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(c(c2Cl)O)/C=N/O)O
CACTVS 3.385O\N=C\c1ccc(c2ccc(O)cc2)c(Cl)c1O
ACDLabs 12.01Oc2ccc(c1c(c(O)c([C@H]=NO)cc1)Cl)cc2
CACTVS 3.385ON=Cc1ccc(c2ccc(O)cc2)c(Cl)c1O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccc(c(c2Cl)O)C=NO)O
FormulaC13 H10 Cl N O3
Name2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol
ChEMBLCHEMBL405154
DrugBank
ZINCZINC000029136161
PDB chain5tll 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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PDB5tll Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.423 Å
Binding residue
(original residue number in PDB)		M343 E353 L387 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M38 E48 L82 M116 H210 L211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tll, PDBe:5tll, PDBj:5tll
PDBsum5tll
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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