Structure of PDB 5lvr Chain A Binding Site BS01

Receptor Information
>5lvr 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 ID78Y
InChIInChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
InChIKeyIHPOVUXVIZRYAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(nn(n1)c2ccccc2)C(=O)N
CACTVS 3.385Cc1nn(nc1C(N)=O)c2ccccc2
FormulaC10 H10 N4 O
Name5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
ChEMBLCHEMBL1417210
DrugBank
ZINCZINC000000152692
PDB chain5lvr Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lvr Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		P747 E756 Y802 N803 Y809
Binding residue
(residue number reindexed from 1)		P24 E33 Y79 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=250uM
PDBbind-CN: -logKd/Ki=3.60,Kd=250uM
BindingDB: Kd=250000nM
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:5lvr, PDBe:5lvr, PDBj:5lvr
PDBsum5lvr
PubMed27994766
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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