Structure of PDB 5fqt Chain A Binding Site BS01

Receptor Information
>5fqt 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 ID7QN
InChIInChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKeyGXHVLFQIBPXKMS-ZWPAVUJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(ccc2c1CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C)O
OpenEye OEToolkits 1.7.6Cc1c(ccc2c1CCN(C2c3ccc(cc3)C=CC(=O)O)CC(C)C)O
CACTVS 3.385CC(C)CN1CCc2c(C)c(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
CACTVS 3.385CC(C)CN1CCc2c(C)c(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)cc3
FormulaC23 H27 N O3
Name(E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
ChEMBLCHEMBL3774774
DrugBank
ZINCZINC000263620487
PDB chain5fqt 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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PDB5fqt Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M388 L391 H524 V533 V534
Binding residue
(residue number reindexed from 1)		L37 T38 A41 E44 L78 M79 L82 H212 V221 V222
Annotation score1
Binding affinityMOAD: ic50=160nM
PDBbind-CN: -logKd/Ki=6.80,IC50=160nM
BindingDB: IC50=170nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5fqt, PDBe:5fqt, PDBj:5fqt
PDBsum5fqt
PubMed26819673
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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