Structure of PDB 2r0u Chain A Binding Site BS01

Receptor Information
>2r0u Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKM
LNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFF
HQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQP
SDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKK
DRWYNKPLKKGAKRPRVTS
Ligand information
Ligand IDM54
InChIInChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
InChIKeyBUSJQQYKXHYDNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O)c4)=CN5)CCCN
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)C2=CNC(=O)c3c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN
CACTVS 3.341NCCCc1cc2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cccc(O)c5
FormulaC25 H22 N4 O2
Name6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
ChEMBLCHEMBL249441
DrugBank
ZINCZINC000016052489
PDB chain2r0u 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

[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]
PDB2r0u Synthesis and evaluation of substituted benzoisoquinolinones as potent inhibitors of Chk1 kinase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 K38 L84 E85 Y86 C87 S88 G90 E134 L137 D148
Binding residue
(residue number reindexed from 1)		L14 V19 A32 K34 L73 E74 Y75 C76 S77 G79 E123 L126 D137
Annotation score1
Binding affinityMOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1.0nM
BindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D119 K121 E123 N124 D137 T159
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:2r0u, PDBe:2r0u, PDBj:2r0u
PDBsum2r0u
PubMed17900896
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

[Back to BioLiP]