Structure of PDB 7rj8 Chain A Binding Site BS01

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 ID5QI
InChIInChI=1S/C16H19F2N3O3/c1-9(2)5-12(19)15(22)21-10-3-4-11(14-7-20-8-23-14)13(6-10)24-16(17)18/h3-4,6-9,12,16H,5,19H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyGCTFTMWXZFLTRR-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)N
CACTVS 3.385CC(C)C[CH](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1
ACDLabs 12.01CC(C)CC(N)C(=O)Nc1cc(OC(F)F)c(cc1)c1cnco1
CACTVS 3.385CC(C)C[C@@H](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)N
FormulaC16 H19 F2 N3 O3
NameN-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
ChEMBLCHEMBL4872886
DrugBank
ZINC
PDB chain7rj8 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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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)		A53 V60 A72 V104 F128 C129 L183 C193 D194
Binding residue
(residue number reindexed from 1)		A21 V28 A40 V72 F96 C97 L151 C161 D162
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:7rj8, PDBe:7rj8, PDBj:7rj8
PDBsum7rj8
PubMed35171586
UniProtQ3UHJ0|AAK1_MOUSE AP2-associated protein kinase 1 (Gene Name=Aak1)

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