Structure of PDB 4qb3 Chain A Binding Site BS01

Receptor Information
>4qb3 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 ID30M
InChIInChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyRYVLOOXFFIFQEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O
CACTVS 3.385CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13
ACDLabs 12.01O=C3c2c1c(cccc1)n(c2CCN3)CCCCNC(=O)C
FormulaC17 H21 N3 O2
NameN-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
ChEMBLCHEMBL3770724
DrugBank
ZINCZINC000231374390
PDB chain4qb3 Chain A Residue 201 [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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PDB4qb3 Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression.
Resolution0.94 Å
Binding residue
(original residue number in PDB)		W81 F83 L94 N140 D144 D145 I146
Binding residue
(residue number reindexed from 1)		W40 F42 L53 N99 D103 D104 I105
Annotation score1
Binding affinityMOAD: Kd=3.4uM
PDBbind-CN: -logKd/Ki=5.47,Kd=3.4uM
BindingDB: Kd=3400nM,Ki=17200nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4qb3, PDBe:4qb3, PDBj:4qb3
PDBsum4qb3
PubMed24954007
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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