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Structure of PDB 6p05 Chain A Binding Site BS01

Receptor Information
>6p05 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LENPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDYF2
InChIInChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
InChIKeyLMLIBNUOIWAJFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C
ACDLabs 12.01CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6
CACTVS 3.385CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56
FormulaC30 H28 N6 O3 S
NameN-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
ChEMBLCHEMBL4648912
DrugBank
ZINC
PDB chain6p05 Chain A Residue 203 [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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PDB6p05 Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 D88 K91 L92 N140 D145 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 V46 D47 K50 L51 N99 D104 I105 M108
Annotation score1
Binding affinityMOAD: ic50=5.9nM
BindingDB: Kd=<1.000000nM,IC50=5.9nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6p05, PDBe:6p05, PDBj:6p05
PDBsum6p05
PubMed32453591
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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