Structure of PDB 2ycf Chain A Binding Site BS01

Receptor Information
>2ycf Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYPKALRDEYIMSKTLGSGACGEVKLAFERKTCKKVAIKIISKNVETEI
EILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATC
KLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKI
LGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGY
PPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKAR
FTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQ
Ligand information
Ligand IDYCF
InChIInChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+
InChIKeyVVGIJVMXIRYKIO-DHSUVYDUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NNC(=N)NO)cc1
ACDLabs 12.01O=C(Nc1ccc(cc1)\C(=N\NC(=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)cc2
OpenEye OEToolkits 1.7.0CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=NNC(=N)NO)C
CACTVS 3.370CC(=N/N/C(N)=N/O)\c1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)cc1
OpenEye OEToolkits 1.7.0[H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO
FormulaC19 H24 N10 O3
Name(2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
ChEMBL
DrugBank
ZINCZINC000095920503
PDB chain2ycf 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

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PDB2ycf Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L226 C231 V234 I251 E273 M304 E305 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L17 C22 V25 I42 E49 M80 E81 G83 L130 T143 D144
Annotation score1
Binding affinityMOAD: ic50=0.03nM
PDBbind-CN: -logKd/Ki=10.52,IC50=0.03nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D123 K125 N128 D144 T163
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:2ycf, PDBe:2ycf, PDBj:2ycf
PDBsum2ycf
PubMed21963792
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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