Structure of PDB 5tmu Chain B Binding Site BS02

Receptor Information
>5tmu 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]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7FL
InChIInChI=1S/C20H22O2/c21-18-11-7-16(8-12-18)20(15-5-3-1-2-4-6-15)17-9-13-19(22)14-10-17/h7-14,21-22H,1-6H2
InChIKeyXVTAYJKFHUKWSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=C2CCCCCC2)c3ccc(cc3)O)O
CACTVS 3.385Oc1ccc(cc1)C(=C2CCCCCC2)c3ccc(O)cc3
ACDLabs 12.01Oc1ccc(cc1)\C(=C2\CCCCCC2)c3ccc(O)cc3
FormulaC20 H22 O2
Name4,4'-(cycloheptylidenemethylene)diphenol
ChEMBLCHEMBL154947
DrugBank
ZINC
PDB chain5tmu 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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PDB5tmu Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.429 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M421 L525
Binding residue
(residue number reindexed from 1)		L43 T44 A47 E50 L84 M118 L212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tmu, PDBe:5tmu, PDBj:5tmu
PDBsum5tmu
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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