Structure of PDB 7rj6 Chain A Binding Site BS01

Receptor Information
>7rj6 Chain A (length=305) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSGLGSGYIGRVFGIGRQQVTVDEVLAEGGFALVFLVRTSNGVKCALKR
MFVNNEHDLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLIL
MDFCRGGQVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHR
DLKVENILLHDRGHYVLCDFGSATNKFQNPQAEGVNAVEDEIKKYTTLSY
RAPEMVNLYSGKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGSFT
IPDNSRYSQDMHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPVPNVQ
NSPIP
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 chain7rj6 Chain A 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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PDB7rj6 Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors.
Resolution2.132 Å
Binding residue
(original residue number in PDB)		V60 A72 K74 M126 F128 C129 E180 L183 D194
Binding residue
(residue number reindexed from 1)		V35 A47 K49 M101 F103 C104 E155 L158 D169
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
View graph for
Biological Process
External links
PDB RCSB:7rj6, PDBe:7rj6, PDBj:7rj6
PDBsum7rj6
PubMed35171586
UniProtQ3UHJ0|AAK1_MOUSE AP2-associated protein kinase 1 (Gene Name=Aak1)

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