Structure of PDB 2yir Chain A Binding Site BS01

Receptor Information
>2yir 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]
SVYPKALRDEYIMSKTLGSGACGEVKLAFERKTCKKVAIKIISKLNVETE
IEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEAT
CKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSK
ILGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSG
YPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKA
RFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALP
Ligand information
Ligand IDYIR
InChIInChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+
InChIKeyCFOWEKJDEFRRLQ-MFKUBSTISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3ccc4c(c3)CCCC4=NNC(=N)N
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/N/N=C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
CACTVS 3.370NC(=N)NN=C1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12
ACDLabs 12.01[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\C(=N\NC(=[N@H])N)CCCc3c4
CACTVS 3.370NC(=N)N/N=C/1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc/12
FormulaC20 H19 N7 O3
Name(E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000095920501
PDB chain2yir 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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PDB2yir X-Ray Structures of Checkpoint Kinase 2 in Complex with Inhibitors that Target its Gatekeeper-Dependent Hydrophobic Pocket.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L226 V234 K249 I251 E273 L301 L303 M304 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L17 V25 K40 I42 E50 L78 L80 M81 G84 L131 T144 D145
Annotation score1
Binding affinityMOAD: ic50=0.17nM
PDBbind-CN: -logKd/Ki=9.77,IC50=0.17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D124 K126 N129 D145 T164
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:2yir, PDBe:2yir, PDBj:2yir
PDBsum2yir
PubMed21907711
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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