Structure of PDB 6sbo Chain B Binding Site BS01

Receptor Information
>6sbo Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAHRLH
Ligand information
Ligand IDL5B
InChIInChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1
InChIKeyKISZAGQTIXIVAR-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)OC5CCN(C5)CCCF
CACTVS 3.385OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[CH]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)O[C@H]5CCN(C5)CCCF
CACTVS 3.385OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1
FormulaC31 H30 Cl2 F N O3
Name6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid
ChEMBLCHEMBL4475463
DrugBank
ZINC
PDB chain6sbo Chain B Residue 4000 [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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PDB6sbo Discovery of 6-(2,4-Dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (SAR439859), a Potent and Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen-Receptor-Positive Breast Cancer.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		M343 L346 T347 L349 A350 D351 E353 L384 F404 M421 I424 G521 L525 N532 V533 P535 L539
Binding residue
(residue number reindexed from 1)		M38 L41 T42 L44 A45 D46 E48 L79 F99 M116 I119 G213 L217 N224 V225 P227 L231
Annotation score1
Binding affinityBindingDB: IC50=15.0nM,EC50=0.200000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6sbo, PDBe:6sbo, PDBj:6sbo
PDBsum6sbo
PubMed31721572
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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