Structure of PDB 2xk9 Chain A Binding Site BS01

Receptor Information
>2xk9 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKNVETEIEI
LKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKL
YFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILG
ETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPP
FSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFT
TEEALRHPWLQDEDMKRKFQDLLSEENESTALPQ
Ligand information
Ligand IDXK9
InChIInChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+
InChIKeyCTGMEYONMRTKGL-LSHDLFTRSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
OpenEye OEToolkits 1.6.1CC(=NNC(=N)NO)c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
OpenEye OEToolkits 1.6.1C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
CACTVS 3.352CC(=N\NC(=N)NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1
ACDLabs 10.04[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3
FormulaC18 H17 N7 O4
NameN-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000043201721
PDB chain2xk9 Chain A Residue 1511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xk9 Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L226 V234 K249 I251 E273 L301 M304 E305 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 V23 K38 I40 E47 L75 M78 E79 G81 L128 T141 D142
Annotation score1
Binding affinityMOAD: ic50=0.03nM
PDBbind-CN: -logKd/Ki=10.15,IC50=0.07nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D121 K123 N126 D142 T161
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xk9, PDBe:2xk9, PDBj:2xk9
PDBsum2xk9
PubMed21963792
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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