Structure of PDB 3jvs Chain A Binding Site BS01

Receptor Information
>3jvs 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]
AVPFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNH
ENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMA
GVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNK
MCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQ
EYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYN
KPLKKG
Ligand information
Ligand IDAGY
InChIInChI=1S/C22H22N4O4/c1-22(2,3)17-12-11-15(13-19(17)26(29)30)20(27)24-25-21(28)23-18-10-6-8-14-7-4-5-9-16(14)18/h4-13H,1-3H3,(H,24,27)(H2,23,25,28)
InChIKeyYZMKNNITNHTADN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)(C)c1ccc(cc1[N+]([O-])=O)C(=O)NNC(=O)Nc2cccc3ccccc23
ACDLabs 11.02[O-][N+](=O)c1c(ccc(c1)C(=O)NNC(=O)Nc3cccc2ccccc23)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1[N+](=O)[O-])C(=O)NNC(=O)Nc2cccc3c2cccc3
FormulaC22 H22 N4 O4
Name2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide
ChEMBLCHEMBL1230881
DrugBank
ZINCZINC000039310218
PDB chain3jvs Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jvs Characterization of the CHK1 allosteric inhibitor binding site.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F93 D94 I96 E97 P98 P133 G204 E205 L206
Binding residue
(residue number reindexed from 1)		F77 D78 I80 E81 P82 P117 G188 E189 L190
Annotation score1
Binding affinityMOAD: Kd=0.29uM
PDBbind-CN: -logKd/Ki=6.54,Kd=0.29uM
BindingDB: Ki=146nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3jvs, PDBe:3jvs, PDBj:3jvs
PDBsum3jvs
PubMed19743875
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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