Structure of PDB 5dls Chain A Binding Site BS01

Receptor Information
>5dls Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLN
HENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQ
LMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERL
LNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSD
SCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDR
WYNKPLK
Ligand information
Ligand ID5CV
InChIInChI=1S/C31H34N6O3/c1-31(2,19-36(3)4)20-40-25-10-11-27-22(12-25)13-28(35-27)26-14-24(16-32-30(26)39)34-29(38)23-15-33-37(18-23)17-21-8-6-5-7-9-21/h5-16,18,35H,17,19-20H2,1-4H3,(H,32,39)(H,34,38)
InChIKeyREQMZUHAMVOEON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C=3(C=C(c1nc2ccc(cc2c1)OCC(CN(C)C)(C)C)C(=O)NC=3)NC(c4cn(nc4)Cc5ccccc5)=O
CACTVS 3.385CN(C)CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=O)NC(=O)c4cnn(Cc5ccccc5)c4
OpenEye OEToolkits 1.9.2CC(C)(CN(C)C)COc1ccc2c(c1)cc([nH]2)C3=CC(=CNC3=O)NC(=O)c4cnn(c4)Cc5ccccc5
FormulaC31 H34 N6 O3
Name1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000114904067
PDB chain5dls Chain A Residue 301 [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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PDB5dls Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G18 G21 A36 K38 E85 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		G13 G16 A31 K33 E72 Y73 C74 G77 L124 D135
Annotation score1
Binding affinityMOAD: ic50=4.4nM
PDBbind-CN: -logKd/Ki=8.36,IC50=4.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D117 K119 E121 N122 D135 T157
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:5dls, PDBe:5dls, PDBj:5dls
PDBsum5dls
PubMed26437226
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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