Structure of PDB 5ml0 Chain A Binding Site BS01

Receptor Information
>5ml0 Chain A (length=108) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEQLYSTLKNILQQVKNHPNAWPFMEPVKRTEAPGYYEVIRFPMDLKTMS
ERLRNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCASILEKFFFSKI
KEAGLIDK
Ligand information
Ligand IDP2L
InChIInChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3/t8-/m1/s1
InChIKeyLEPPHANDICKARV-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC[CH](C1)NC2=C(Cl)C(=O)N(C)N=C2
CACTVS 3.385CN1CCC[C@H](C1)NC2=C(Cl)C(=O)N(C)N=C2
OpenEye OEToolkits 2.0.6CN1CCCC(C1)NC2=C(C(=O)N(N=C2)C)Cl
OpenEye OEToolkits 2.0.6CN1CCC[C@H](C1)NC2=C(C(=O)N(N=C2)C)Cl
FormulaC11 H17 Cl N4 O
Name4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one
ChEMBLCHEMBL4072538
DrugBank
ZINCZINC000134330948
PDB chain5ml0 Chain A Residue 901 [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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PDB5ml0 Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		P746 F747 E755 Y759 Y801 N802 Y808
Binding residue
(residue number reindexed from 1)		P23 F24 E32 Y36 Y78 N79 Y85
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,IC50=501nM
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:5ml0, PDBe:5ml0, PDBj:5ml0
PDBsum5ml0
PubMed28002667
UniProtQ9JHD1|KAT2B_MOUSE Histone acetyltransferase KAT2B (Gene Name=Kat2b)

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