Structure of PDB 2e9o Chain A Binding Site BS01

Receptor Information
>2e9o 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]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDA58
InChIInChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
InChIKeyMEDLHZCDTXWLOC-GSXCWMCISA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
OpenEye OEToolkits 1.5.0CC1CCC(CC1)NCc2ccc-3c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O
CACTVS 3.341C[C@@H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5ccc(cc5)C(O)=O)c2
ACDLabs 10.04O=C(O)c5ccc(c2nnc3c1ccc(cc1Cc23)CNC4CCC(C)CC4)cc5
FormulaC25 H27 N3 O2
Name4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
ChEMBLCHEMBL242737
DrugBankDB07320
ZINCZINC000100035387
PDB chain2e9o Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e9o Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q13 L15 A36 K38 L84 E85 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		Q12 L14 A35 K37 L83 E84 Y85 C86 G89 L136 D147
Annotation score1
Binding affinityMOAD: ic50=20nM
PDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T169
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:2e9o, PDBe:2e9o, PDBj:2e9o
PDBsum2e9o
PubMed17287122
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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