Structure of PDB 1wug Chain A Binding Site BS01

Receptor Information
>1wug Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMSKEPRDPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVI
RFPMDLKTMSERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCAN
ILEKFFFSKIKEAGLIDK
Ligand information
Ligand IDNP1
InChIInChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
InChIKeyFKZUPMCBVURANR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)[N+](=O)[O-])NCCCN
CACTVS 3.341Cc1ccc(NCCCN)c(c1)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(ccc1NCCCN)C
FormulaC10 H15 N3 O2
NameN-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE
ChEMBLCHEMBL609728
DrugBankDB05492
ZINCZINC000028644947
PDB chain1wug Chain A Residue 201 [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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PDB1wug Selective small molecules blocking HIV-1 Tat and coactivator PCAF association
ResolutionN/A
Binding residue
(original residue number in PDB)		E750 V752 E756 A757 Y802 Y809
Binding residue
(residue number reindexed from 1)		E36 V38 E42 A43 Y88 Y95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
BindingDB: IC50=1600nM
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:1wug, PDBe:1wug, PDBj:1wug
PDBsum1wug
PubMed15724976
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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