Structure of PDB 1err Chain B Binding Site BS01

Receptor Information
>1err Chain B (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYASMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYLEEK
DHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGM
EHLYSMKLYDLLLEMLDAHRLHA
Ligand information
Ligand IDRAL
InChIInChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKeyGZUITABIAKMVPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5
FormulaC28 H27 N O4 S
NameRALOXIFENE
ChEMBLCHEMBL81
DrugBankDB00481
ZINCZINC000000538275
PDB chain1err Chain B Residue 600 [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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PDB1err Molecular basis of agonism and antagonism in the oestrogen receptor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T347 A350 D351 E353 L354 W383 L391 F404 I424 H524 L525
Binding residue
(residue number reindexed from 1)		T34 A37 D38 E40 L41 W70 L78 F91 I111 H202 L203
Annotation score1
Binding affinityBindingDB: IC50=1.8nM,EC50=2.4nM,Ki=0.37nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1err, PDBe:1err, PDBj:1err
PDBsum1err
PubMed9338790
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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