Structure of PDB 4xi3 Chain A Binding Site BS01

Receptor Information
>4xi3 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPSMMGLLTNLADRELVHMINWAK
RVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDR
NQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTST
LKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPSYDLLLEMLD
Ligand information
Ligand ID29S
InChIInChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
InChIKeyUCJGJABZCDBEDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5
ACDLabs 12.01Oc1ccc(cc1)c3c(c2cc(O)ccc2n3Cc5ccc(OCCN4CCCCCC4)cc5)C
OpenEye OEToolkits 1.7.6Cc1c2cc(ccc2n(c1c3ccc(cc3)O)Cc4ccc(cc4)OCCN5CCCCCC5)O
FormulaC30 H34 N2 O3
NameBazedoxifene;
1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
ChEMBLCHEMBL46740
DrugBankDB06401
ZINCZINC000001895505
PDB chain4xi3 Chain A Residue 601 [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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PDB4xi3 Biochemical and Structural Basis for Constitutive Activity and Reduced SERM Potency in Acquired SERM/AI Resistant Metastatic Breast Cancers via ESR1 Somatic Mutation
Resolution2.491 Å
Binding residue
(original residue number in PDB)		T347 D351 L391 F404 I424 H524 L525 P535
Binding residue
(residue number reindexed from 1)		T35 D39 L79 F92 I112 H209 L210 P220
Annotation score1
Binding affinityBindingDB: IC50=50nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xi3, PDBe:4xi3, PDBj:4xi3
PDBsum4xi3
PubMed30489256
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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