Structure of PDB 5tmr Chain B Binding Site BS02

Receptor Information
>5tmr Chain B (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID7FD
InChIInChI=1S/C24H26O3/c1-2-27-23(26)17-10-18-8-11-20(12-9-18)24(19-6-4-3-5-7-19)21-13-15-22(25)16-14-21/h8-17,25H,2-7H2,1H3
InChIKeyMKPHJXXMCBKSTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2)c3ccc(O)cc3
OpenEye OEToolkits 2.0.6CCOC(=O)C=Cc1ccc(cc1)C(=C2CCCCC2)c3ccc(cc3)O
ACDLabs 12.01Oc1ccc(cc1)\C(=C2/CCCCC2)c3ccc([C@H]=CC(=O)OCC)cc3
FormulaC24 H26 O3
Nameethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain5tmr 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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PDB5tmr Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution2.296 Å
Binding residue
(original residue number in PDB)		A350 E353 M421 L525
Binding residue
(residue number reindexed from 1)		A47 E50 M118 L214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5tmr, PDBe:5tmr, PDBj:5tmr
PDBsum5tmr
PubMed28042045
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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