Structure of PDB 2ycs Chain A Binding Site BS01

Receptor Information
>2ycs Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYPKALRDEYIMSKTLGSGEVKLAFERKTCKKVAIKIISKNVETEIEIL
KKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLY
FYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTS
LMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSE
HRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEE
ALRHPWLQDEDMKRKFQDLLSEENESTALPQ
Ligand information
Ligand IDNXP
InChIInChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11+
InChIKeyBTFCNWPQBVODIL-FOKLQQMPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c1ccccc1nc2)Nc3ccc(\C(=N\NC(=[N@H])N)C)cc3
OpenEye OEToolkits 1.7.0C/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3
CACTVS 3.370CC(=NNC(N)=N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
OpenEye OEToolkits 1.7.0CC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2c[nH]c3c2cccc3
CACTVS 3.370CC(=N\NC(N)=N)/c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
FormulaC18 H18 N6 O
NameN-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000098209248
PDB chain2ycs 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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PDB2ycs 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)		V234 K249 E273 L301 M304 G307 E308 L354 T367 D368
Binding residue
(residue number reindexed from 1)		V22 K37 E46 L74 M77 G80 E81 L127 T140 D141
Annotation score1
Binding affinityMOAD: ic50=1.36nM
PDBbind-CN: -logKd/Ki=8.87,IC50=1.36nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D120 K122 N125 D141 T158
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:2ycs, PDBe:2ycs, PDBj:2ycs
PDBsum2ycs
PubMed21963792
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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