Structure of PDB 2c3j Chain A Binding Site BS01

Receptor Information
>2c3j Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDWDLVQTLGEGEVQLAVNRVTEEAVAVKIVDMKRENIKKEICINKMLN
HENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQ
LMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERL
LNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSD
SCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDR
WYNKPLK
Ligand information
Ligand IDDBQ
InChIInChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
InChIKeyJYRJOQGKGMHTOO-VURMDHGXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O
CACTVS 3.341NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23
CACTVS 3.341NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc23
ACDLabs 10.04O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3
OpenEye OEToolkits 1.5.0c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O
FormulaC11 H11 N5 O2
NameDEBROMOHYMENIALDISINE
ChEMBLCHEMBL255465
DrugBankDB04367
ZINCZINC000017836932
PDB chain2c3j Chain A Residue 1271 [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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PDB2c3j Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V23 A36 K38 E85 Y86 C87 L137 S147 D148
Binding residue
(residue number reindexed from 1)		V15 A28 K30 E72 Y73 C74 L124 S134 D135
Annotation score1
Binding affinityMOAD: Ki=0.659uM
PDBbind-CN: -logKd/Ki=6.18,Ki=0.659uM
BindingDB: IC50=725nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D117 K119 E121 N122 D135 T157
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:2c3j, PDBe:2c3j, PDBj:2c3j
PDBsum2c3j
PubMed16289938
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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