Structure of PDB 3u9n Chain A Binding Site BS01

Receptor Information
>3u9n Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDENIKKEICINKMLNH
ENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQL
MAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLL
NKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDS
CQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRW
YNKPLKK
Ligand information
Ligand ID09H
InChIInChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
InChIKeyWRGSHXQBWJUKQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5
ACDLabs 12.01O=C(c1nc(sc1)c3cc2c(OCC2)cc3)Nc5ccccc5N4CCNCC4
CACTVS 3.370O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4
FormulaC22 H22 N4 O2 S
Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL2037017
DrugBank
ZINCZINC000084714532
PDB chain3u9n Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u9n Discovery of a Novel Series of CHK1 Kinase Inhibitors with Distinctive Hinge Binding Mode
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L15 Y20 A36 K38 E85 C87 E91 E134 L137 D148 K270 K271
Binding residue
(residue number reindexed from 1)		L9 Y14 A30 K32 E71 C73 E77 E120 L123 D134 K256 K257
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Kd<100nM
BindingDB: EC50=10000nM,IC50=75nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D116 K118 E120 N121 D134 T156
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:3u9n, PDBe:3u9n, PDBj:3u9n
PDBsum3u9n
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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