Structure of PDB 5ax9 Chain B Binding Site BS01

Receptor Information
>5ax9 Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLSALRDPAGIFELVELVGNGTYGQVYKGRHVKTGQLAAIKVMDVTGDE
EEEIKQEINMLKKYSHHRNIATYYGAFIKKNPPGMDDQLWLVMEFCGAGS
VTDLIKNTKGNTLKEEWIAYICREILRGLSHLHQHKVIHRDIKGQNVLLT
ENAEVKLVDFGVSAIGTPYWMAPEVIADFKSDLWSLGITAIEMAEGAPPL
CDMHPMRALFLIPRNPAPRLKSKKWSKKFQSFIESCLVKNHSQRPATEQL
MKHPFIRDQPNERQVRIQLKDHID
Ligand information
Ligand ID4KT
InChIInChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
InChIKeyJKDVQSBZXOTCNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
OpenEye OEToolkits 1.9.2COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N
FormulaC24 H24 N4 O3
Name4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
ChEMBLCHEMBL2312148
DrugBank
ZINCZINC000095594868
PDB chain5ax9 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ax9 TNIK inhibition abrogates colorectal cancer stemness
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V31 V39 A52 K54 M105 F107 C108 G111 D115 L160 V170 D171
Binding residue
(residue number reindexed from 1)		V19 V27 A40 K42 M93 F95 C96 G99 D103 L148 V158 D159
Annotation score1
Binding affinityMOAD: ic50=8nM
BindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D141 K143 Q145 N146 D159 T167
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:5ax9, PDBe:5ax9, PDBj:5ax9
PDBsum5ax9
PubMed27562646
UniProtQ9UKE5|TNIK_HUMAN TRAF2 and NCK-interacting protein kinase (Gene Name=TNIK)

[Back to BioLiP]