Structure of PDB 4pce Chain A Binding Site BS01

Receptor Information
>4pce 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID2N0
InChIInChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
InChIKeyWAZKIRPFJTZRDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc2C(=O)CCCc2n1Cc3ccccc3
OpenEye OEToolkits 1.9.2CCc1cc2c(n1Cc3ccccc3)CCCC2=O
ACDLabs 12.01O=C2c1cc(n(c1CCC2)Cc3ccccc3)CC
FormulaC17 H19 N O
Name1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
ChEMBLCHEMBL3262777
DrugBank
ZINCZINC000038285032
PDB chain4pce Chain A Residue 302 [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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PDB4pce Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking.
Resolution1.293 Å
Binding residue
(original residue number in PDB)		W81 V87 N140 I146
Binding residue
(residue number reindexed from 1)		W40 V46 N99 I105
Annotation score1
Binding affinityMOAD: ic50=7uM
PDBbind-CN: -logKd/Ki=5.15,IC50=7.0uM
BindingDB: IC50=7000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pce, PDBe:4pce, PDBj:4pce
PDBsum4pce
PubMed24767840
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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