Structure of PDB 5fqr Chain A Binding Site BS01

Receptor Information

>5fqr Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMVPSYDLLLEMLD

Ligand information

Ligand ID

QHG

InChI

InChI=1S/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/m1/s1

InChIKey

PRJBEVDNTURUGU-YHEXHBFFSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)CN1CCc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
OpenEye OEToolkits 1.7.6	CC(C)CN1CCc2cc(ccc2C1c3ccc(cc3)C=CC(=O)O)O
OpenEye OEToolkits 1.7.6	CC(C)CN1CCc2cc(ccc2[C@H]1c3ccc(cc3)/C=C/C(=O)O)O
CACTVS 3.385	CC(C)CN1CCc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3

Formula

C22 H25 N O3

Name

(E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID

PDB chain

5fqr Chain A Residue 1546 [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	5fqr Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Resolution	1.88 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 M421 L525 V534
Binding residue (residue number reindexed from 1)	L37 T38 A41 E44 M112 L213 V217
Annotation score	1
Binding affinity	MOAD: ic50=26nM PDBbind-CN: -logKd/Ki=7.59,IC50=26nM BindingDB: IC50=25nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5fqr, PDBe:5fqr, PDBj:5fqr
PDBsum	5fqr
PubMed	26819673
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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