Structure of PDB 2ycq Chain A Binding Site BS01

Receptor Information
>2ycq Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGSGACGEVKLAFERKTCKKVAIKIISKNVETEIE
ILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCK
LYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKIL
GETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYP
PFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARF
TTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQ
Ligand information
Ligand IDUPX
InChIInChI=1S/C20H17N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-11,24H,1H3,(H,23,28)(H2,21,22,26)/b25-12+
InChIKeyZRMHKCSZOJQCBI-BRJLIKDPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=NNc1[nH]ccn1)c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2
CACTVS 3.370CC(=N\Nc1[nH]ccn1)/c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2
OpenEye OEToolkits 1.7.0CC(=NNc1[nH]ccn1)c2ccc(cc2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
OpenEye OEToolkits 1.7.0C/C(=N\Nc1[nH]ccn1)/c2ccc(cc2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2cccc1cc(nc12)C(=O)Nc4ccc(/C(=N/Nc3nccn3)C)cc4
FormulaC20 H17 N7 O3
NameN-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000095920526
PDB chain2ycq Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ycq Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V234 K249 E273 L303 M304 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		V24 K39 E48 L78 M79 G82 L129 T142 D143
Annotation score1
Binding affinityMOAD: ic50=0.14nM
PDBbind-CN: -logKd/Ki=9.85,IC50=0.14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D122 K124 N127 D143 T162
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:2ycq, PDBe:2ycq, PDBj:2ycq
PDBsum2ycq
PubMed21963792
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

[Back to BioLiP]