Structure of PDB 1zs5 Chain A Binding Site BS01

Receptor Information
>1zs5 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 IDMIB
InChIInChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
InChIKeyHCYQBFAGILCNRB-BQYQJAHWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(\C=C\c2c1ccccc1n(c2)C)C
OpenEye OEToolkits 1.5.0CC(=O)\C=C\c1cn(c2c1cccc2)C
CACTVS 3.341Cn1cc(C=CC(C)=O)c2ccccc12
OpenEye OEToolkits 1.5.0CC(=O)C=Cc1cn(c2c1cccc2)C
CACTVS 3.341Cn1cc(/C=C/C(C)=O)c2ccccc12
FormulaC13 H13 N O
Name(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
ChEMBL
DrugBankDB08186
ZINCZINC000012379249
PDB chain1zs5 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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PDB1zs5 Structure-based evaluation of selective nad non-selective small molecules that block hiv-1 tat and pcaf association
ResolutionN/A
Binding residue
(original residue number in PDB)		F748 V752 E756 A757 Y760 M768 D769 N798 Y802
Binding residue
(residue number reindexed from 1)		F34 V38 E42 A43 Y46 M54 D55 N84 Y88
Annotation score1
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:1zs5, PDBe:1zs5, PDBj:1zs5
PDBsum1zs5
PubMed
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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