Structure of PDB 2yiq Chain A Binding Site BS01

Receptor Information
>2yiq Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGGEVKLAFERKTCKKVAIKIISKVETEIEILKKL
NHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQ
MLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGETSL
MRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEH
RTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEA
LRHPWLQDEDMKRKFQDLLSEENESTALPQ
Ligand information
Ligand IDYIQ
InChIInChI=1S/C20H19N7O/c1-11(26-27-20(21)22)13-3-5-16-14(8-13)9-18(25-16)19(28)24-15-4-2-12-6-7-23-17(12)10-15/h2-10,23,25H,1H3,(H,24,28)(H4,21,22,27)/b26-11+
InChIKeySTGJVWUQAFPAMH-KBKYJPHKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C/C(=N\NC(=N)N)/c1ccc2c(c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3
OpenEye OEToolkits 1.7.2CC(=NNC(=N)N)c1ccc2c(c1)cc([nH]2)C(=O)Nc3ccc4cc[nH]c4c3
ACDLabs 12.01O=C(c2cc1cc(\C(=N\NC(=[N@H])N)C)ccc1n2)Nc3ccc4c(c3)ncc4
CACTVS 3.370CC(=N\NC(N)=N)/c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3
CACTVS 3.370CC(=NNC(N)=N)c1ccc2[nH]c(cc2c1)C(=O)Nc3ccc4cc[nH]c4c3
FormulaC20 H19 N7 O
Name(E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000095920525
PDB chain2yiq 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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PDB2yiq X-Ray Structures of Checkpoint Kinase 2 in Complex with Inhibitors that Target its Gatekeeper-Dependent Hydrophobic Pocket.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		L226 V234 I251 E273 M304 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 V20 I37 E43 M74 G77 L124 T137 D138
Annotation score1
Binding affinityMOAD: ic50=12.67nM
PDBbind-CN: -logKd/Ki=7.90,IC50=12.67nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D117 K119 N122 D138 T157
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:2yiq, PDBe:2yiq, PDBj:2yiq
PDBsum2yiq
PubMed21907711
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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