Structure of PDB 2yit Chain A Binding Site BS01

Receptor Information
>2yit 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]
VYPKALRDEYIMSKTLGSGACGEVKLAFERKTCKKVAIKIISKLNVETEI
EILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATC
KLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKI
LGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGY
PPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKAR
FTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQ
Ligand information
Ligand IDYIT
InChIInChI=1S/C21H24N6O2/c1-3-4-18(26-27-21(22)23)13-5-7-15(8-6-13)24-20(28)19-12-14-11-16(29-2)9-10-17(14)25-19/h5-12,25H,3-4H2,1-2H3,(H,24,28)(H4,22,23,27)/b26-18+
InChIKeyIFLKHYHIUCIDRM-NLRVBDNBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC
ACDLabs 12.01O=C(c2cc1cc(OC)ccc1n2)Nc3ccc(\C(=N\NC(=[N@H])N)CCC)cc3
CACTVS 3.370CCCC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
OpenEye OEToolkits 1.7.2CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC
CACTVS 3.370CCCC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
FormulaC21 H24 N6 O2
NameN-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000095921189
PDB chain2yit 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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PDB2yit X-Ray Structures of Checkpoint Kinase 2 in Complex with Inhibitors that Target its Gatekeeper-Dependent Hydrophobic Pocket.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L226 V234 K249 E273 E305 G307 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L16 V24 K39 E49 E81 G83 L130 T143 D144
Annotation score1
Binding affinityMOAD: ic50=0.29nM
PDBbind-CN: -logKd/Ki=9.54,IC50=0.29nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2yit, PDBe:2yit, PDBj:2yit
PDBsum2yit
PubMed21907711
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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