Structure of PDB 5t8p Chain A Binding Site BS01

Receptor Information
>5t8p Chain A (length=327) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYR
EEVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVAC
AGLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALY
YLGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQPD
GLSLLTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPW
TQYFRGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAME
LRRKVGKALQEVGGLKSPWKGEYKEPR
Ligand information
Ligand ID774
InChIInChI=1S/C12H10N2O2S/c13-12(15)8-1-2-9-10(14-8)11-7(3-5-16-9)4-6-17-11/h1-2,4,6H,3,5H2,(H2,13,15)
InChIKeyJQCNDFJWLIDNDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(nc-2c1OCCc3c2scc3)C(=O)N
CACTVS 3.385NC(=O)c1ccc2OCCc3ccsc3c2n1
FormulaC12 H10 N2 O2 S
Name6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
ChEMBLCHEMBL4086137
DrugBank
ZINCZINC000584905075
PDB chain5t8p Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t8p Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
Resolution2.32 Å
Binding residue
(original residue number in PDB)		V416 A429 M471 L473 D521 L524 C535 D536
Binding residue
(residue number reindexed from 1)		V70 A83 M125 L127 D175 L178 C189 D190
Annotation score1
Binding affinityMOAD: Ki=1.28uM
PDBbind-CN: -logKd/Ki=5.89,Ki=1.28uM
Enzymatic activity
Catalytic site (original residue number in PDB) D517 K519 N522 D536 L553 T561
Catalytic site (residue number reindexed from 1) D171 K173 N176 D190 L205 T213
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:5t8p, PDBe:5t8p, PDBj:5t8p
PDBsum5t8p
PubMed28005357
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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