Structure of PDB 5aau Chain B Binding Site BS01

Receptor Information
>5aau Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLS
EKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMVVPSYDLLLEMLDA
Ligand information
Ligand IDXBR
InChIInChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)/t20-/m1/s1
InChIKeyLVUWGHOKMIGPFO-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)O)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[CH]1c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(Cl)cc4
FormulaC20 H19 Cl N2 O2
Name3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000263620721
PDB chain5aau Chain B Residue 1547 [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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PDB5aau Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L346 T347 L349 L387 R394 F404 I424 G521 H524 L525 V533
Binding residue
(residue number reindexed from 1)		L33 T34 L36 L74 R81 F91 I111 G201 H204 L205 V209
Annotation score1
Binding affinityMOAD: ic50=13.8uM
BindingDB: IC50=3715nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5aau, PDBe:5aau, PDBj:5aau
PDBsum5aau
PubMed26407012
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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