Structure of PDB 2wmv Chain A Binding Site BS01

Receptor Information
>2wmv Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVK
FYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVV
YLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCG
TLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYS
DWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
K
Ligand information
Ligand IDZYV
InChIInChI=1S/C10H14N6O/c11-3-7-4-16(1-2-17-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4,11H2,(H,12,13,14,15)/t7-/m0/s1
InChIKeyVNGSDLIBIYNHKQ-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NC[CH]1CN(CCO1)c2ncnc3nc[nH]c23
ACDLabs 10.04n1cnc3ncnc3c1N2CC(OCC2)CN
CACTVS 3.352NC[C@H]1CN(CCO1)c2ncnc3nc[nH]c23
OpenEye OEToolkits 1.6.1c1[nH]c2c(n1)ncnc2N3CCOC(C3)CN
OpenEye OEToolkits 1.6.1c1[nH]c2c(n1)ncnc2N3CCO[C@H](C3)CN
FormulaC10 H14 N6 O
Name1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE;
(4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE
ChEMBL
DrugBank
ZINCZINC000039001860
PDB chain2wmv Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wmv Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.009 Å
Binding residue
(original residue number in PDB)		L15 A36 Y86 C87 E91 L137
Binding residue
(residue number reindexed from 1)		L9 A25 Y67 C68 E72 L118
Annotation score1
Binding affinityMOAD: ic50=9.2uM
PDBbind-CN: -logKd/Ki=5.04,IC50=9.2uM
BindingDB: IC50=9200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D111 K113 E115 N116 D129 T151
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:2wmv, PDBe:2wmv, PDBj:2wmv
PDBsum2wmv
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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