Structure of PDB 1wum Chain A Binding Site BS01

Receptor Information
>1wum 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 IDNP2
InChIInChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
InChIKeyGVGDDEYVTBKACE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccccc1NCCCN
OpenEye OEToolkits 1.5.0c1ccc(c(c1)NCCCN)[N+](=O)[O-]
CACTVS 3.341NCCCNc1ccccc1[N+]([O-])=O
FormulaC9 H13 N3 O2
NameN-(3-AMINOPROPYL)-2-NITROBENZENAMINE
ChEMBLCHEMBL1234797
DrugBankDB08291
ZINCZINC000004045568
PDB chain1wum 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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PDB1wum 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=5.29,IC50=5.1uM
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:1wum, PDBe:1wum, PDBj:1wum
PDBsum1wum
PubMed15724976
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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