Structure of PDB 4mga Chain B Binding Site BS02

Receptor Information
>4mga Chain B (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID27L
InChIInChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
InChIKeyISAVYTVYFVQUDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)CC(C)(C)c1ccc(cc1)O
CACTVS 3.385CC(C)(C)CC(C)(C)c1ccc(O)cc1
ACDLabs 12.01Oc1ccc(cc1)C(CC(C)(C)C)(C)C
FormulaC14 H22 O
Name4-(2,4,4-trimethylpentan-2-yl)phenol
ChEMBLCHEMBL259327
DrugBank
ZINCZINC000001686938
PDB chain4mga 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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PDB4mga Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E353 L384 L387 F404
Binding residue
(residue number reindexed from 1)		E51 L82 L85 F102
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mga, PDBe:4mga, PDBj:4mga
PDBsum4mga
PubMed25260197
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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