Structure of PDB 2wmw Chain A Binding Site BS01

Receptor Information
>2wmw Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKF
YGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLH
GIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLP
YVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWK
EKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
Ligand information
Ligand IDZYW
InChIInChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
InChIKeyBJUBFXSKTBULRW-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN
ACDLabs 10.04Brc1cnc3c(c1N2CC(OCC2)CN)cnn3
OpenEye OEToolkits 1.6.1c1c2c(c(cnc2[nH]n1)Br)N3CCO[C@H](C3)CN
CACTVS 3.352NC[CH]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
CACTVS 3.352NC[C@H]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
FormulaC11 H14 Br N5 O
Name1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
ChEMBL
DrugBankDB08781
ZINCZINC000039001861
PDB chain2wmw Chain A Residue 1270 [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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PDB2wmw Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		V23 A36 Y86 C87 L137
Binding residue
(residue number reindexed from 1)		V11 A24 Y64 C65 L115
Annotation score1
Binding affinityMOAD: ic50=0.39uM
PDBbind-CN: -logKd/Ki=6.41,IC50=0.39uM
BindingDB: IC50=390nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D108 K110 E112 N113 D126 T148
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:2wmw, PDBe:2wmw, PDBj:2wmw
PDBsum2wmw
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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