Structure of PDB 5mlj Chain B Binding Site BS01

Receptor Information
>5mlj Chain B (length=104) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDQLYTTLKNLLAQIKSHPSAWPFMEPVKKSEAPDYYEVIRFPIDLKTMT
ERLRSRYYVTRKLFVADLQRVIANCREYNPPDSEYCRCASALEKFFYFKL
KEGG
Ligand information
Ligand ID9ST
InChIInChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVZAFGXCWAWRULT-UONOGXRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
FormulaC17 H21 Br N4 O
Name4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
ChEMBLCHEMBL4069412
DrugBank
ZINC
PDB chain5mlj Chain B Residue 902 [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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PDB5mlj Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W751 P752 F753 V757 E761 Y807 N808 Y814
Binding residue
(residue number reindexed from 1)		W22 P23 F24 V28 E32 Y78 N79 Y85
Annotation score1
Binding affinityMOAD: Ki=1.4nM
BindingDB: Ki=1.3nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5mlj, PDBe:5mlj, PDBj:5mlj
PDBsum5mlj
PubMed28002667
UniProtQ92830|KAT2A_HUMAN Histone acetyltransferase KAT2A (Gene Name=KAT2A)

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