Structure of PDB 5mkz Chain A Binding Site BS01

Receptor Information
>5mkz Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDRNK
InChIInChI=1S/C11H12ClN3OS/c1-7-3-4-17-9(7)6-13-8-5-14-15(2)11(16)10(8)12/h3-5,13H,6H2,1-2H3
InChIKeyUTXFLBKLCRBXBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl
CACTVS 3.385CN1N=CC(=C(Cl)C1=O)NCc2sccc2C
FormulaC11 H12 Cl N3 O S
Name4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one
ChEMBLCHEMBL4074202
DrugBank
ZINCZINC000040087342
PDB chain5mkz 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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PDB5mkz Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 V87 L92 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W40 V46 L51 Y98 N99 I105
Annotation score1
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mkz, PDBe:5mkz, PDBj:5mkz
PDBsum5mkz
PubMed28002667
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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