Structure of PDB 5fe6 Chain A Binding Site BS01

Receptor Information
>5fe6 Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKT
MSERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFS
KIKEAGLID
Ligand information
Ligand ID5WZ
InChIInChI=1S/C9H16N2O/c10-8-3-5-11(6-4-8)9(12)7-1-2-7/h7-8H,1-6,10H2
InChIKeyGCYSQXZPDQBVCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C1CC1C(=O)N2CCC(CC2)N
CACTVS 3.385NC1CCN(CC1)C(=O)C2CC2
FormulaC9 H16 N2 O
Name(4-azanylpiperidin-1-yl)-cyclopropyl-methanone
ChEMBLCHEMBL3774759
DrugBank
ZINCZINC000004502812
PDB chain5fe6 Chain A Residue 909 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fe6 Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F748 Y802 N803 Y809
Binding residue
(residue number reindexed from 1)		F26 Y80 N81 Y87
Annotation score1
Binding affinityMOAD: Kd=6910uM
PDBbind-CN: -logKd/Ki=2.16,Kd=6910uM
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:5fe6, PDBe:5fe6, PDBj:5fe6
PDBsum5fe6
PubMed26731131
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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