Structure of PDB 5lvq Chain A Binding Site BS01

Receptor Information
>5lvq 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 ID2LX
InChIInChI=1S/C13H17NO3/c1-14-13(15)11-4-2-3-5-12(11)17-10-6-8-16-9-7-10/h2-5,10H,6-9H2,1H3,(H,14,15)
InChIKeyWZBIMVSWUWZIHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c(OC1CCOCC1)cccc2)NC
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CNC(=O)c1ccccc1OC2CCOCC2
FormulaC13 H17 N O3
NameN-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide
ChEMBLCHEMBL3110243
DrugBank
ZINCZINC000013466605
PDB chain5lvq Chain A Residue 904 [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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PDB5lvq Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F748 A757 Y809
Binding residue
(residue number reindexed from 1)		F25 A34 Y86
Annotation score1
Binding affinityMOAD: Kd=73uM
PDBbind-CN: -logKd/Ki=4.14,Kd=73uM
BindingDB: Kd=73000nM
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:5lvq, PDBe:5lvq, PDBj:5lvq
PDBsum5lvq
PubMed27994766
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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