Structure of PDB 5mkx Chain A Binding Site BS01

Receptor Information
>5mkx Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTMSE
RLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSKIK
EAGLID
Ligand information
Ligand ID82I
InChIInChI=1S/C6H8ClN3O/c1-8-4-3-9-10(2)6(11)5(4)7/h3,8H,1-2H3
InChIKeyACZYSEPOODWZET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC1=C(C(=O)N(N=C1)C)Cl
CACTVS 3.385CNC1=C(Cl)C(=O)N(C)N=C1
FormulaC6 H8 Cl N3 O
Name4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one
ChEMBLCHEMBL4093233
DrugBank
ZINCZINC000039116529
PDB chain5mkx Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mkx Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		P747 F748 Y802 N803 Y809
Binding residue
(residue number reindexed from 1)		P22 F23 Y77 N78 Y84
Annotation score1
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
BindingDB: IC50=19953nM
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:5mkx, PDBe:5mkx, PDBj:5mkx
PDBsum5mkx
PubMed28002667
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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