Structure of PDB 5acc Chain A Binding Site BS01

Receptor Information
>5acc Chain A (length=228) 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
HIRHMSNKGMEHLYSMVPSYDLLLEMLD
Ligand information
Ligand IDKE9
InChIInChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
InChIKeyDFBDRVGWBHBJNR-BBNFHIFMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)/C=C/C(=O)O)F
CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(\C=C\C(O)=O)cc4F
OpenEye OEToolkits 1.7.6CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)O)F
CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
FormulaC25 H25 F3 N2 O2
Name(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
ChEMBLCHEMBL3623004
DrugBankDB15138
ZINCZINC000219669733
PDB chain5acc 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5acc 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.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		L346 T347 L349 A350 D351 L384 F404 M421 G521 H524 L525 V534
Binding residue
(residue number reindexed from 1)		L37 T38 L40 A41 D42 L75 F95 M112 G209 H212 L213 V217
Annotation score1
Binding affinityMOAD: ic50=0.676nM
BindingDB: IC50=0.676083nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5acc, PDBe:5acc, PDBj:5acc
PDBsum5acc
PubMed26407012
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]