Structure of PDB 2qhn Chain A Binding Site BS01

Receptor Information
>2qhn Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKML
NHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLKKGAKRPRVTS
Ligand information
Ligand ID582
InChIInChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyASEHARDUZDZEKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2N(c1c(cccc1)c3c2c(nn3)C)CC
CACTVS 3.341CCN1C(=O)c2c(C)n[nH]c2c3ccccc13
OpenEye OEToolkits 1.5.0CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O
FormulaC13 H13 N3 O
Name5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
ChEMBL
DrugBankDB07158
ZINCZINC000005686913
PDB chain2qhn Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qhn Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L15 G16 A36 E85 Y86 C87 G90 L137
Binding residue
(residue number reindexed from 1)		L14 G15 A31 E73 Y74 C75 G78 L125
Annotation score1
Binding affinityMOAD: ic50=980nM
PDBbind-CN: -logKd/Ki=6.01,IC50=980nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 E122 N123 D136 T158
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qhn, PDBe:2qhn, PDBj:2qhn
PDBsum2qhn
PubMed17804227
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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