Structure of PDB 2wmu Chain A Binding Site BS01

Receptor Information
>2wmu Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDLVQTLGEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYG
HRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGI
GITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYV
APELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEK
KTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDZYU
InChIInChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)
InChIKeyMEOMXKNIFWDDGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352C1CN(CCO1)c2ncnc3[nH]cnc23
ACDLabs 10.04n2cnc1c(ncn1)c2N3CCOCC3
OpenEye OEToolkits 1.6.1c1[nH]c2c(n1)c(ncn2)N3CCOCC3
FormulaC9 H11 N5 O
Name6-MORPHOLIN-4-YL-9H-PURINE;
4-(9H-PURIN-6-YL)MORPHOLINE
ChEMBLCHEMBL271138
DrugBankDB08780
ZINCZINC000018107770
PDB chain2wmu 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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PDB2wmu Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L15 G16 A36 Y86 C87 L137
Binding residue
(residue number reindexed from 1)		L7 G8 A23 Y62 C63 L113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.38,IC50=42uM
BindingDB: IC50=42000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D106 K108 E110 N111 D124 T146
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
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Biological Process
External links
PDB RCSB:2wmu, PDBe:2wmu, PDBj:2wmu
PDBsum2wmu
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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