Structure of PDB 2hy0 Chain A Binding Site BS01

Receptor Information
>2hy0 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICI
NKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQ
RFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYN
NRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPW
DQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPD
IKKDRWYNKPLKKGAKRPRVTS
Ligand information
Ligand ID306
InChIInChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
InChIKeyJRWKQEATLFJZFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6
ACDLabs 10.04O=C2Nc6ccc(c1cnnc1)cc6C=C2c4cc3cc(ccc3n4)CN5CCCCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6c[nH]nc6
FormulaC26 H25 N5 O
Name3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE
ChEMBLCHEMBL374662
DrugBank
ZINCZINC000016052153
PDB chain2hy0 Chain A Residue 324 [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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PDB2hy0 Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q13 L15 V23 A36 K38 E85 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		Q12 L14 V22 A35 K37 E77 Y78 C79 G82 L129 D140
Annotation score1
Binding affinityMOAD: ic50=0.65nM
PDBbind-CN: -logKd/Ki=9.19,IC50=0.65nM
BindingDB: IC50=0.650000nM,EC50=97nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D122 K124 E126 N127 D140 T162
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:2hy0, PDBe:2hy0, PDBj:2hy0
PDBsum2hy0
PubMed16990002
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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