Structure of PDB 6qav Chain D Binding Site BS01

Receptor Information
>6qav Chain D (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEVVGDFEYSKRDLVGHGAFAVVFRGRHRQKTDWEVAIKSINKKNLSKSQ
ILLGKEIKILKELQHENIVALYDVQELPNSVFLVMEYCNGGDLADYLQAK
GTLSEDTIRVFLHQIAAAMRILHSKGIIHRDLKPQNILLSYANRRKSSVS
GIRIKIADFGFARYLHSNMMAADLCGSPMYMAPEVIMSQHYDAKADLWSI
GTVIYQCLVGKPPFQPSIPRETSPYLANLLLGLLQRNQKDRMDFEAFFSH
PFLE
Ligand information
Ligand IDHVH
InChIInChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)
InChIKeyKKISLZKMBSCLSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCc2cc(ccc2C1)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5
CACTVS 3.385CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1
FormulaC25 H34 N6 O
Name~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
ChEMBLCHEMBL4516990
DrugBank
ZINCZINC000144077884
PDB chain6qav Chain D Residue 301 [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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PDB6qav Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V15 H17 V23 A37 M85 E86 Y87 C88 G91 D95 L138 D158
Binding residue
(residue number reindexed from 1)		V15 H17 V23 A37 M85 E86 Y87 C88 G91 D95 L138 D158
Annotation score1
Binding affinityBindingDB: IC50=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D131 K133 Q135 N136 D158 S177
Catalytic site (residue number reindexed from 1) D131 K133 Q135 N136 D158 S177
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0010506 regulation of autophagy

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qav, PDBe:6qav, PDBj:6qav
PDBsum6qav
PubMed30782972
UniProtQ8IYT8|ULK2_HUMAN Serine/threonine-protein kinase ULK2 (Gene Name=ULK2)

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