Structure of PDB 6qau Chain C Binding Site BS01

Receptor Information
>6qau Chain C (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMEVVGDFEYSKRDLVGHGAFAVVFRGRHRQKTDWEVAIKSINKILLGK
EIKILKELQHENIVALYDVQELPNSVFLVMEYCNGGDLADYLQAKGTLSE
DTIRVFLHQIAAAMRILHSKGIIHRDLKPQNILLSYANRRKSSVSGIRIK
IADFGFARYLHSSPMYMAPEVIMSQHYDAKADLWSIGTVIYQCLVGKPPF
QFYEKNRSLMPSIPRETSPYLANLLLGLLQRNQKDRMDFEAFFSHPFLEQ
Ligand information
Ligand ID1FV
InChIInChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
InChIKeyUKBGBACORPRCGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5
ACDLabs 12.01O=C(NCCCNc1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC5
FormulaC26 H36 N6 O2
NameN-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide;
MRT67307
ChEMBLCHEMBL3605057
DrugBank
ZINCZINC000095641943
PDB chain6qau Chain C 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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PDB6qau Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Resolution2.48 Å
Binding residue
(original residue number in PDB)		H17 V23 A37 M85 E86 Y87 C88 N89 G91 L138 D158
Binding residue
(residue number reindexed from 1)		H19 V25 A39 M80 E81 Y82 C83 N84 G86 L133 D153
Annotation score1
Binding affinityBindingDB: IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) D131 K133 Q135 N136 D158 S177
Catalytic site (residue number reindexed from 1) D126 K128 Q130 N131 D153 S163
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:6qau, PDBe:6qau, PDBj:6qau
PDBsum6qau
PubMed30782972
UniProtQ8IYT8|ULK2_HUMAN Serine/threonine-protein kinase ULK2 (Gene Name=ULK2)

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