Structure of PDB 4mg9 Chain B Binding Site BS02

Receptor Information
>4mg9 Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID27K
InChIInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChIKeyQFOHBWFCKVYLES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCOC(=O)c1ccc(cc1)O
CACTVS 3.385CCCCOC(=O)c1ccc(O)cc1
ACDLabs 12.01O=C(OCCCC)c1ccc(O)cc1
FormulaC11 H14 O3
Namebutyl 4-hydroxybenzoate
ChEMBLCHEMBL459008
DrugBankDB14084
ZINCZINC000001586769
PDB chain4mg9 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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PDB4mg9 Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E353 L387 M421
Binding residue
(residue number reindexed from 1)		E47 L81 M115
Annotation score1
Binding affinityBindingDB: IC50=1420nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mg9, PDBe:4mg9, PDBj:4mg9
PDBsum4mg9
PubMed25260197
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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