Structure of PDB 3tkh Chain A Binding Site BS01

Receptor Information
>3tkh 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]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVNIKKEICINKM
LNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFF
HQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRE
RLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQP
SDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKK
DRWYNKPLKKGAKRPRVTS
Ligand information
Ligand ID07S
InChIInChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
InChIKeyQCBHCZCWZWNPGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5
ACDLabs 12.01O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
CACTVS 3.370O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5
FormulaC23 H27 N7 O2 S
Name1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
ChEMBLCHEMBL2011328
DrugBank
ZINCZINC000084602340
PDB chain3tkh Chain A Residue 325 [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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PDB3tkh Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 Y86 C87 S88 G90 L137
Binding residue
(residue number reindexed from 1)		L14 V22 A35 Y75 C76 S77 G79 L126
Annotation score1
Binding affinityMOAD: ic50=47nM
PDBbind-CN: -logKd/Ki=7.33,IC50=47nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D119 K121 E123 N124 D137 T159
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:3tkh, PDBe:3tkh, PDBj:3tkh
PDBsum3tkh
PubMed22374217
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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