Structure of PDB 5fqv Chain A Binding Site BS01

Receptor Information
>5fqv Chain A (length=233) 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
HIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLD
Ligand information
Ligand IDVQI
InChIInChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1
InChIKeyGPXQLFBYCIDAAI-MFJULSPGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1O)CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C
CACTVS 3.385CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3
CACTVS 3.385CC(C)CN1CCc2cc(O)c(C)cc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
FormulaC23 H27 N O3
Name(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
ChEMBLCHEMBL3775060
DrugBank
ZINCZINC000263620472
PDB chain5fqv Chain A Residue 1546 [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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PDB5fqv Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		T347 L349 A350 E353 F404 L525 V533 V534
Binding residue
(residue number reindexed from 1)		T38 L40 A41 E44 F95 L213 V221 V222
Annotation score1
Binding affinityMOAD: ic50=610nM
PDBbind-CN: -logKd/Ki=6.21,IC50=610nM
BindingDB: IC50=160nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5fqv, PDBe:5fqv, PDBj:5fqv
PDBsum5fqv
PubMed26819673
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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