Structure of PDB 5t8o Chain A Binding Site BS01

Receptor Information
>5t8o Chain A (length=324) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYRE
EVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACA
GLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYY
LGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQGKS
LLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQY
FRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRR
KVGKALQEVGGLKSPWKGEYKEPR
Ligand information
Ligand ID76Z
InChIInChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)
InChIKeyCMHKURIYUXPNNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O
CACTVS 3.385CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
FormulaC17 H17 N3 O3
Name10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
ChEMBLCHEMBL3692359
DrugBank
ZINCZINC000205786858
PDB chain5t8o Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t8o Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
Resolution2.41 Å
Binding residue
(original residue number in PDB)		V416 A429 E442 M471 E472 L474 L524 C535 D536 F537
Binding residue
(residue number reindexed from 1)		V69 A82 E95 M124 E125 L127 L177 C188 D189 F190
Annotation score1
Binding affinityMOAD: Ki=0.31uM
PDBbind-CN: -logKd/Ki=6.51,Ki=0.31uM
Enzymatic activity
Catalytic site (original residue number in PDB) D517 K519 N522 D536 L553 T561
Catalytic site (residue number reindexed from 1) D170 K172 N175 D189 L202 T210
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:5t8o, PDBe:5t8o, PDBj:5t8o
PDBsum5t8o
PubMed28005357
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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