Structure of PDB 4hyi Chain A Binding Site BS01

Receptor Information
>4hyi Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKE
ICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEP
DAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVF
RYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGE
LPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARIT
IPDIKKDRWYNKPLKKGAK
Ligand information
Ligand ID1AO
InChIInChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)
InChIKeyWQIZBWOPEUALCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)n4ncc5ccccc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cnn2c3nc(cs3)C(=O)Nc4ccccc4N5CCNCC5
ACDLabs 12.01O=C(c1nc(sc1)n3ncc2ccccc23)Nc5ccccc5N4CCNCC4
FormulaC21 H20 N6 O S
Name2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL2381246
DrugBank
ZINCZINC000095920915
PDB chain4hyi Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hyi Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Resolution1.399 Å
Binding residue
(original residue number in PDB)		Y20 A36 K38 E85 Y86 C87 E91 E134 L137 D148
Binding residue
(residue number reindexed from 1)		Y18 A34 K36 E80 Y81 C82 E86 E129 L132 D143
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: EC50=750nM,IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D125 K127 E129 N130 D143 T165
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:4hyi, PDBe:4hyi, PDBj:4hyi
PDBsum4hyi
PubMed23535330
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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