Structure of PDB 5t8q Chain A Binding Site BS01

Receptor Information
>5t8q Chain A (length=323) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYRE
EVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACA
GLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYY
LGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQPSL
LTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYF
RGPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRK
VGKALQEVGGLKSPWKGEYKEPR
Ligand information
Ligand ID76Y
InChIInChI=1S/C12H11ClN2O/c13-10-5-2-1-4-9(10)8-15-7-3-6-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
InChIKeyFNWQVYIDFQBAEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccn1Cc2ccccc2Cl
OpenEye OEToolkits 2.0.5c1ccc(c(c1)Cn2cccc2C(=O)N)Cl
FormulaC12 H11 Cl N2 O
Name1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
ChEMBLCHEMBL1441956
DrugBank
ZINCZINC000000259669
PDB chain5t8q Chain A Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t8q Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
Resolution2.63 Å
Binding residue
(original residue number in PDB)		R410 V416 R418 L473 L474 L524
Binding residue
(residue number reindexed from 1)		R63 V69 R71 L126 L127 L177
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.16,Kd=69uM
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 L201 T209
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:5t8q, PDBe:5t8q, PDBj:5t8q
PDBsum5t8q
PubMed28005357
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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