Structure of PDB 6j3o Chain A Binding Site BS01

Receptor Information
>6j3o Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTMSE
RLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSKIK
EAGLID
Ligand information
Ligand IDB4L
InChIInChI=1S/C13H19N5O/c1-17-7-3-4-9(8-17)15-13-16-10-5-6-14-11(10)12(19)18(13)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyDIBDHOFCFXCFCB-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCC(C1)NC2=Nc3cc[nH]c3C(=O)N2C
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1CCC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C
CACTVS 3.385CN1CCC[CH](C1)NC2=Nc3cc[nH]c3C(=O)N2C
FormulaC13 H19 N5 O
Name3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
ChEMBLCHEMBL4449886
DrugBank
ZINC
PDB chain6j3o 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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PDB6j3o 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.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		P747 E756 N803 Y809
Binding residue
(residue number reindexed from 1)		P22 E31 N78 Y84
Annotation score1
Binding affinityMOAD: Kd=2.4uM
PDBbind-CN: -logKd/Ki=5.62,Kd=2.4uM
BindingDB: Kd=2400nM
Enzymatic activity
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
2.3.1.57: diamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6j3o, PDBe:6j3o, PDBj:6j3o
PDBsum6j3o
PubMed30998845
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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