Structure of PDB 5mky Chain A Binding Site BS01

Receptor Information
>5mky Chain A (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
S
Ligand information
Ligand IDI0D
InChIInChI=1S/C15H17ClN4O/c1-19-7-6-11-10(9-19)4-3-5-12(11)18-13-8-17-20(2)15(21)14(13)16/h3-5,8,18H,6-7,9H2,1-2H3
InChIKeyYJJYUKCKKSVTAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1CCc2c(cccc2NC3=C(C(=O)N(N=C3)C)Cl)C1
FormulaC15 H17 Cl N4 O
Name4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one
ChEMBLCHEMBL4101945
DrugBank
ZINC
PDB chain5mky 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5mky Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		F44 F45 V49 Y99 N100 Y106
Binding residue
(residue number reindexed from 1)		F23 F24 V28 Y78 N79 Y85
Annotation score1
Binding affinityMOAD: ic50=2uM
PDBbind-CN: -logKd/Ki=5.70,IC50=2uM
BindingDB: IC50=1995nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mky, PDBe:5mky, PDBj:5mky
PDBsum5mky
PubMed28002667
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

[Back to BioLiP]