Structure of PDB 2hog Chain A Binding Site BS01

Receptor Information
>2hog Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICI
NKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQ
RFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYN
NRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPW
DQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPD
IKKDRWYNKPLKKGAKRPRVTS
Ligand information
Ligand ID710
InChIInChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
InChIKeyFNWHPLLNMLOZTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN3CCCCC3)cc([nH]2)c4c5ccc(cc5[nH]n4)c6c(n[nH]n6)CO
CACTVS 3.341OCc1n[nH]nc1c2ccc3c([nH]nc3c4[nH]c5ccc(CN6CCCCC6)cc5c4)c2
ACDLabs 10.04OCc1nnnc1c2cc3c(cc2)c(nn3)c5cc4cc(ccc4n5)CN6CCCCC6
FormulaC24 H25 N7 O
Name(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
ChEMBLCHEMBL374713
DrugBankDB07213
ZINCZINC000014949271
PDB chain2hog Chain A Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hog 3-(Indol-2-yl)indazoles as Chek1 kinase inhibitors: Optimization of potency and selectivity via substitution at C6.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q13 L15 A36 K38 L84 E85 Y86 C87 G90 L137 S147 D148
Binding residue
(residue number reindexed from 1)		Q12 L14 A35 K37 L76 E77 Y78 C79 G82 L129 S139 D140
Annotation score1
Binding affinityMOAD: ic50=0.3nM
PDBbind-CN: -logKd/Ki=9.52,IC50=0.3nM
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
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Biological Process
External links
PDB RCSB:2hog, PDBe:2hog, PDBj:2hog
PDBsum2hog
PubMed16978863
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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