Structure of PDB 2wmx Chain A Binding Site BS01

Receptor Information
>2wmx Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVK
FYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYL
HGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTL
PYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDW
KEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
Ligand information
Ligand IDZY6
InChIInChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1
InChIKeyYBRZCAKSBYWZTC-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[nH]3
CACTVS 3.352NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
CACTVS 3.352NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3
FormulaC17 H19 N5 O
Name1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
ChEMBLCHEMBL562314
DrugBankDB08774
ZINCZINC000039001862
PDB chain2wmx Chain A Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wmx Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		V23 C87 E91 L137
Binding residue
(residue number reindexed from 1)		V12 C66 E70 L116
Annotation score1
Binding affinityMOAD: ic50=0.86uM
PDBbind-CN: -logKd/Ki=6.07,IC50=0.86uM
BindingDB: IC50=890nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D109 K111 E113 N114 D127 T149
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wmx, PDBe:2wmx, PDBj:2wmx
PDBsum2wmx
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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