Structure of PDB 5luu Chain A Binding Site BS01

Receptor Information
>5luu 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 ID77X
InChIInChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyDVIQMCGALYMKFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCC(=O)N1CCc2c(c(n[nH]2)c3ccccc3)C1
CACTVS 3.385CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
FormulaC15 H17 N3 O
Name1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
ChEMBLCHEMBL3959972
DrugBank
ZINCZINC000008743818
PDB chain5luu 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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PDB5luu Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 L51 L53 N99 I105
Annotation score1
Binding affinityMOAD: Kd=8.63uM
PDBbind-CN: -logKd/Ki=5.06,Kd=8.63uM
BindingDB: Kd=31300nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5luu, PDBe:5luu, PDBj:5luu
PDBsum5luu
PubMed27994766
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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