Structure of PDB 7lvi Chain A Binding Site BS01

Receptor Information
>7lvi Chain A (length=294) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIGRVFGIGRQQVTVDEVLAEGGFALVFLVRTSNGVKCALKRMFVNNEHD
LQVCKREIQIMRDLGHKNIVGYIDSSINNVSDVWEVLILMDFCRGGQVVN
LMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLHD
RGHYVLCDFGSATNKFQNPQAEGVNAVEDEIKKYTTLSYRAPEMVNLYSG
KIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGSFTIPDNSRYSQDM
HCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPVPNVQNSPIP
Ligand information
Ligand IDYFY
InChIInChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1
InChIKeyOIIKHSCLQXVMOG-RDTXWAMCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C1CCCNC1C(=O)Nc2ccc(c(c2)OC)c3cnco3
CACTVS 3.385COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)ccc1c3ocnc3
CACTVS 3.385COc1cc(NC(=O)[CH]2NCCC[CH]2C(C)C)ccc1c3ocnc3
ACDLabs 12.01COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3
OpenEye OEToolkits 2.0.7CC(C)[C@H]1CCCN[C@H]1C(=O)Nc2ccc(c(c2)OC)c3cnco3
FormulaC19 H25 N3 O3
Name(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
ChEMBLCHEMBL4871177
DrugBank
ZINC
PDB chain7lvi 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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PDB7lvi Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E54 G55 A58 V60 A72 V104 N181 L183 C193 D194
Binding residue
(residue number reindexed from 1)		E21 G22 A25 V27 A39 V70 N145 L147 C157 D158
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:7lvi, PDBe:7lvi, PDBj:7lvi
PDBsum7lvi
PubMed34270254
UniProtQ3UHJ0|AAK1_MOUSE AP2-associated protein kinase 1 (Gene Name=Aak1)

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