Structure of PDB 4hyh Chain A Binding Site BS01

Receptor Information
>4hyh Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKENIKKEICIN
KMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQR
FFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNN
RERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWD
QPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDI
KKDRWYNKPLKKG
Ligand information
Ligand ID1AM
InChIInChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKeyKLJVDMAOKMSBQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)C(=O)N(C2)c3nc(cs3)C(=O)Nc4cnccc4N5CCNCC5
CACTVS 3.370COc1ccc2CN(C(=O)c2c1)c3scc(n3)C(=O)Nc4cnccc4N5CCNCC5
ACDLabs 12.01O=C5c1c(ccc(OC)c1)CN5c2nc(cs2)C(=O)Nc4c(N3CCNCC3)ccnc4
FormulaC22 H22 N6 O3 S
Name2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL2381116
DrugBank
ZINCZINC000095921334
PDB chain4hyh Chain A Residue 301 [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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PDB4hyh Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L15 Y20 A36 K38 E85 Y86 C87 S88 G90 E91 E134 L137 D148
Binding residue
(residue number reindexed from 1)		L12 Y17 A33 K35 E76 Y77 C78 S79 G81 E82 E125 L128 D139
Annotation score1
Binding affinityMOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1.000000nM,EC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D121 K123 E125 N126 D139 T161
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:4hyh, PDBe:4hyh, PDBj:4hyh
PDBsum4hyh
PubMed23535330
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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