Structure of PDB 6ra5 Chain A Binding Site BS01

Receptor Information
>6ra5 Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIDLSALRDPAGIFELVELVGNGTGQVYKGRHVKTGQLAAIKVMDVTGDE
EEEIKQEINMLKKYSHHRNIATYYGAFIKKNPPGMDDQLWLVMEFCGAGS
VTDLIKNTKGNTLKEEWIAYICREILRGLSHLHQHKVIHRDIKGQNVLLT
ENAEVKLVDFGVSAQLDRTVGRRNTFIGTPYWMAPEVIACDENPTYDFKS
DLWSLGITAIEMAEGAPPLCDMHPMRALFLIPRNPAPRLKSKKWSKKFQS
FIESCLVKNHSQRPATEQLMKHPFIRDQPNERQVRIQLKDHIDRT
Ligand information
Ligand IDJWE
InChIInChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)
InChIKeyKARJFNUGCLEZKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nc2c1c(cnc2N)Br)c3ccnc(c3)F
CACTVS 3.385Nc1ncc(Br)c2ccc(nc12)c3ccnc(F)c3
FormulaC13 H8 Br F N4
Name5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
ChEMBLCHEMBL4471729
DrugBank
ZINC
PDB chain6ra5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ra5 Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A52 K54 M105 E106 F107 C108 L160 V170 D171
Binding residue
(residue number reindexed from 1)		A40 K42 M93 E94 F95 C96 L148 V158 D159
Annotation score1
Binding affinityBindingDB: IC50=1259nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 R180 T191
Catalytic site (residue number reindexed from 1) D141 K143 Q145 N146 D159 R168 T179
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:6ra5, PDBe:6ra5, PDBj:6ra5
PDBsum6ra5
PubMed
UniProtQ9UKE5|TNIK_HUMAN TRAF2 and NCK-interacting protein kinase (Gene Name=TNIK)

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