Structure of PDB 5tms Chain B Binding Site BS02

Receptor Information

>5tms Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLAD
RELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGK
LLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSI
ILLNSGVYTTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7FG

InChI

InChI=1S/C27H30O3/c1-2-30-25(29)18-11-19-9-12-22(13-10-19)27(23-14-16-24(28)17-15-23)26-20-5-3-6-21(26)8-4-7-20/h9-18,20-21,28H,2-8H2,1H3/t20-,21+

InChIKey

RHVDRAUCYCKSOX-OYRHEFFESA-N

SMILES

Software	SMILES
ACDLabs 12.01	C1CCC\2CCCC1C/2=C(/c3ccc(\C=C\C(OCC)=O)cc3)c4ccc(cc4)O
OpenEye OEToolkits 2.0.6	CCOC(=O)C=Cc1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O
CACTVS 3.385	CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4

Formula

C27 H30 O3

Name

ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate

ChEMBL

DrugBank

ZINC

PDB chain

5tms Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5tms Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.24 Å
Binding residue (original residue number in PDB)	A350 E353 W383 M421 L525
Binding residue (residue number reindexed from 1)	A49 E52 W82 M120 L220
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tms, PDBe:5tms, PDBj:5tms
PDBsum	5tms
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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