Structure of PDB 7rj6 Chain B Binding Site BS01

Receptor Information
>7rj6 Chain B (length=299) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGYIGRVFGIGRQQVTVDEVLAEGGFALVFLVRTSNGVKCALKRMFVNNE
HDLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRG
GQVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVEN
ILLHDRGHYVLCDFGSATNKFQNPQAEGVNAVEDEIKKYTTLSYRAPEMV
NLYSGKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGSFTIPDNSR
YSQDMHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPVPNVQNSPIP
Ligand information
Ligand ID5OI
InChIInChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1
InChIKeyJYMYPMVQKKTROD-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc(n1)[C@H](CC(C)C)N)c3cnco3
ACDLabs 12.01CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
CACTVS 3.385CCc1nc(nc2ccc(cc12)c3ocnc3)[CH](N)CC(C)C
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc(n1)C(CC(C)C)N)c3cnco3
CACTVS 3.385CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)CC(C)C
FormulaC18 H22 N4 O
Name(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
ChEMBLCHEMBL5208293
DrugBank
ZINC
PDB chain7rj6 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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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)		A53 G55 A58 A72 F128 C129 L183 C193 D194
Binding residue
(residue number reindexed from 1)		A22 G24 A27 A41 F97 C98 L152 C162 D163
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

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Molecular Function
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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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