Structure of PDB 2ycr Chain A Binding Site BS01

Receptor Information
>2ycr Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGSGEVKLAFERKTCKKVAIKIISKNVETEIEILK
KLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYF
YQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGET
SLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFS
EHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTE
EALRHPWLQDEDMKRKFQDLLSEENESTAKPQ
Ligand information
Ligand IDHCW
InChIInChI=1S/C23H28N10O/c1-15(30-32-21-24-11-12-25-21)17-3-7-19(8-4-17)28-23(34)29-20-9-5-18(6-10-20)16(2)31-33-22-26-13-14-27-22/h3-10H,11-14H2,1-2H3,(H2,24,25,32)(H2,26,27,33)(H2,28,29,34)/b30-15+,31-16+
InChIKeyIGZOGYCMSGAQFP-KUGLDEIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C/C(=N\NC1=NCCN1)/c2ccc(cc2)NC(=O)Nc3ccc(cc3)/C(=N/NC4=NCCN4)/C
CACTVS 3.370CC(=N\NC1=NCCN1)/c2ccc(NC(=O)Nc3ccc(cc3)\C(C)=N\NC4=NCCN4)cc2
CACTVS 3.370CC(=NNC1=NCCN1)c2ccc(NC(=O)Nc3ccc(cc3)C(C)=NNC4=NCCN4)cc2
OpenEye OEToolkits 1.7.0CC(=NNC1=NCCN1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC4=NCCN4)C
ACDLabs 12.01O=C(Nc2ccc(\C(=N\NC1=NCCN1)C)cc2)Nc4ccc(/C(=N/NC3=NCCN3)C)cc4
FormulaC23 H28 N10 O
Name1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA
ChEMBL
DrugBank
ZINCZINC000095920527
PDB chain2ycr Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ycr Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L226 V234 K249 E273 L301 M304 E305 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 V21 K36 E45 L73 M76 E77 G79 L126 T139 D140
Annotation score1
Binding affinityMOAD: ic50=69.6nM
PDBbind-CN: -logKd/Ki=7.16,IC50=69.60nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D119 K121 N124 D140 T159
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ycr, PDBe:2ycr, PDBj:2ycr
PDBsum2ycr
PubMed21963792
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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