Structure of PDB 2c3k Chain A Binding Site BS01

Receptor Information
>2c3k Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICI
NKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQ
RFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYN
NRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPW
DQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPD
IKKDRWYNKPLK
Ligand information
Ligand IDABO
InChIInChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
InChIKeyGYPHGCGOSZJXOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5OC
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4
CACTVS 3.341COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2
FormulaC21 H16 N4 O2
Name4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
ChEMBL
DrugBankDB07336
ZINCZINC000014961815
PDB chain2c3k 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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PDB2c3k Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L15 A36 E55 N59 V68 L84 E85 Y86 C87 G90 L137 D148 F149
Binding residue
(residue number reindexed from 1)		L10 A31 E47 N51 V60 L76 E77 Y78 C79 G82 L129 D140 F141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.59,Ki=0.026uM
BindingDB: IC50=42nM,Ki=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D122 K124 E126 N127 D140 T162
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:2c3k, PDBe:2c3k, PDBj:2c3k
PDBsum2c3k
PubMed16289938
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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