Structure of PDB 7rj7 Chain B Binding Site BS01

Receptor Information
>7rj7 Chain B (length=300) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGYIGRVFGIGRQQVTVDEVLAEGGFALVFLVRTSNGVKCALKRMFVNN
EHDLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCR
GGQVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVE
NILLHDRGHYVLCDFGSATNKFQNPQAEGVNAVEDEIKKYTTLSYRAPEM
VNLYSGKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGSFTIPDNS
RYSQDMHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPVPNVQNSPIP
Ligand information
Ligand ID5P6
InChIInChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1
InChIKeyFMNWOBLAZAYOSG-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
OpenEye OEToolkits 2.0.7CC(C)CC(c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
CACTVS 3.385CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
CACTVS 3.385CC(C)C[CH](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
ACDLabs 12.01CC(C)CC(N)c1cc(C#N)c2cc(ccc2n1)c1ccncc1
FormulaC20 H20 N4
Name2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
ChEMBLCHEMBL5202351
DrugBank
ZINC
PDB chain7rj7 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rj7 Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors.
Resolution2.124 Å
Binding residue
(original residue number in PDB)		A53 E54 A58 V60 A72 M126 F128 C129 Q133 L183 C193 D194
Binding residue
(residue number reindexed from 1)		A23 E24 A28 V30 A42 M96 F98 C99 Q103 L153 C163 D164
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:7rj7, PDBe:7rj7, PDBj:7rj7
PDBsum7rj7
PubMed35171586
UniProtQ3UHJ0|AAK1_MOUSE AP2-associated protein kinase 1 (Gene Name=Aak1)

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