Structure of PDB 7rj8 Chain A Binding Site BS02

Receptor Information
>7rj8 Chain A (length=297) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYIGRVFGIGRQQVTVDEVLAEGGFALVFLVRTSNGVKCALKRMFVNNEH
DLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRGG
QVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENI
LLHDRGHYVLCDFGSATNKFQNPQAEGVNAVEDEIKKYTTLSYRAPEMVN
LYSGKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGSFTIPDNSRY
SQDMHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPVPNVQNSPI
Ligand information
Ligand IDYFV
InChIInChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
InChIKeyXEPJRTLAIQBJBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
OpenEye OEToolkits 2.0.7CC(C)c1nnc(s1)c2cccc(c2)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
CACTVS 3.385CC(C)c1sc(nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
FormulaC23 H28 N8 S
Name5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain7rj8 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

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PDB7rj8 Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		V38 Q45
Binding residue
(residue number reindexed from 1)		V6 Q13
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7rj8, PDBe:7rj8, PDBj:7rj8
PDBsum7rj8
PubMed35171586
UniProtQ3UHJ0|AAK1_MOUSE AP2-associated protein kinase 1 (Gene Name=Aak1)

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