Structure of PDB 2wmr Chain A Binding Site BS01

Receptor Information
>2wmr Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNH
ENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMA
GVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNK
MCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQ
EYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYN
KPLK
Ligand information
Ligand IDZYR
InChIInChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
InChIKeyNMMOEJUJKIXUQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1CCc2c(c3c(s2)N=CNC3=O)C1
ACDLabs 10.04O=C1c2c3c(sc2N=CN1)CCCC3
CACTVS 3.352O=C1NC=Nc2sc3CCCCc3c12
FormulaC10 H10 N2 O S
Name5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
ChEMBLCHEMBL539906
DrugBankDB08777
ZINCZINC000017920988
PDB chain2wmr 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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PDB2wmr Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		L15 A36 E85 Y86 C87 L137
Binding residue
(residue number reindexed from 1)		L9 A30 E69 Y70 C71 L121
Annotation score1
Binding affinityMOAD: ic50=52uM
PDBbind-CN: -logKd/Ki=4.28,IC50=52uM
BindingDB: IC50=52000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D114 K116 E118 N119 D132 T154
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:2wmr, PDBe:2wmr, PDBj:2wmr
PDBsum2wmr
PubMed19572549
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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