Structure of PDB 4jik Chain A Binding Site BS01

Receptor Information
>4jik Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLNH
ENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMA
GVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNK
MCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQ
EYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYN
KPLKKG
Ligand information
Ligand ID1KO
InChIInChI=1S/C18H19ClN6O/c19-12-5-3-11(4-6-12)15-10-25-17(24-15)14(9-22-18(25)16(20)26)23-13-2-1-7-21-8-13/h3-6,9-10,13,21,23H,1-2,7-8H2,(H2,20,26)/t13-/m0/s1
InChIKeyVUQDZGWRLHHYTB-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)NC4CCCNC4)Cl
CACTVS 3.370NC(=O)c1ncc(N[C@H]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
CACTVS 3.370NC(=O)c1ncc(N[CH]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)N[C@H]4CCCNC4)Cl
ACDLabs 12.01Clc4ccc(c1nc2c(cnc(C(=O)N)n2c1)NC3CCCNC3)cc4
FormulaC18 H19 Cl N6 O
Name2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
ChEMBLCHEMBL2381611
DrugBank
ZINCZINC000095920753
PDB chain4jik 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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PDB4jik Potency switch between CHK1 and MK2: discovery of imidazo[1,2-a]pyrazine- and imidazo[1,2-c]pyrimidine-based kinase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E17 V23 A36 C87 S88 G90 E91 E134 N135 L137 D148
Binding residue
(residue number reindexed from 1)		E14 V19 A32 C71 S72 G74 E75 E118 N119 L121 D132
Annotation score1
Binding affinityMOAD: ic50=0.018uM
PDBbind-CN: -logKd/Ki=7.74,IC50=0.018uM
BindingDB: IC50=18nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D114 K116 E118 N119 D132 T154
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4jik, PDBe:4jik, PDBj:4jik
PDBsum4jik
PubMed23587425
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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