Structure of PDB 6j3p Chain A Binding Site BS01

Receptor Information
>6j3p Chain A (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPDQLYTTLKNLLAQIKSHPSAWPFMEPVKKSEAPDYYEVIRFPIDLKTM
TERLRSRYYVTRKLFVADLQRVIANCREYNPPDSEYCRCASALEKFFYFK
LKEGGLID
Ligand information
Ligand IDB8O
InChIInChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyPUFPGLSWMMJNSE-LSDHHAIUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
OpenEye OEToolkits 2.0.6CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
OpenEye OEToolkits 2.0.6CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
ACDLabs 12.01C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5
FormulaC21 H25 N5 O3
Name2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
ChEMBLCHEMBL4574669
DrugBank
ZINC
PDB chain6j3p Chain A Residue 900 [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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PDB6j3p Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.
Resolution1.598 Å
Binding residue
(original residue number in PDB)		W751 P752 V757 E761 N808 Y814
Binding residue
(residue number reindexed from 1)		W23 P24 V29 E33 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=105nM
PDBbind-CN: -logKd/Ki=6.98,Kd=105nM
BindingDB: Kd=105nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6j3p, PDBe:6j3p, PDBj:6j3p
PDBsum6j3p
PubMed30998845
UniProtQ92830|KAT2A_HUMAN Histone acetyltransferase KAT2A (Gene Name=KAT2A)

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