Structure of PDB 5fe1 Chain A Binding Site BS01

Receptor Information
>5fe1 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]
DPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTM
SERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSK
IKEAGLID
Ligand information
Ligand ID12Q
InChIInChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKeyQYEMNJMSULGQRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2ccccc2C=CC1=O
CACTVS 3.341CN1C(=O)C=Cc2ccccc12
ACDLabs 10.04O=C2C=Cc1c(cccc1)N2C
FormulaC10 H9 N O
Name1-METHYLQUINOLIN-2(1H)-ONE;
1-METHYL-2-QUINOLONE
ChEMBLCHEMBL216146
DrugBankDB04580
ZINCZINC000000336851
PDB chain5fe1 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fe1 Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		P747 E756 N803 Y809
Binding residue
(residue number reindexed from 1)		P24 E33 N80 Y86
Annotation score1
Binding affinityBindingDB: IC50=70000nM
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:5fe1, PDBe:5fe1, PDBj:5fe1
PDBsum5fe1
PubMed26731131
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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