Structure of PDB 6qat Chain A Binding Site BS01

Receptor Information
>6qat Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEVVGDFEYSKRDLVGHGAFAVVFRGRHRQKTDWEVAIKSINKKNLSKSQ
ILLGKEIKILKELQHENIVALYDVQELPNSVFLVMEYCNGGDLADYLQAK
GTLSEDTIRVFLHQIAAAMRILHSKGIIHRDLKPQNILLSYANVSGIRIK
IADFGFARYLHSPMYMAPEVIMSQHYDAKADLWSIGTVIYQCLVGKPPFQ
ANSPQDLRMFYEKNRSLMPSIPRETSPYLANLLLGLLQRNQKDRMDFEAF
FSHPFLEQG
Ligand information
Ligand IDFE7
InChIInChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-
InChIKeyGLDSKRNGVVYJAB-DQSJHHFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc2c(c1)C(=C(c3ccccc3)Nc4ccc(cc4)CN5CCCCC5)C(=O)N2
ACDLabs 12.01c\15c(NC(=O)C/1=C(\c2ccccc2)Nc3ccc(cc3)CN4CCCCC4)ccc(c5)NS(CC)(=O)=O
CACTVS 3.385CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c2c1
CACTVS 3.385CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)/c5ccccc5)/c2c1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\c3ccccc3)/Nc4ccc(cc4)CN5CCCCC5)/C(=O)N2
FormulaC29 H32 N4 O3 S
NameN-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
ChEMBLCHEMBL514409
DrugBank
ZINCZINC000003944221
PDB chain6qat Chain A 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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PDB6qat Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Resolution2.77 Å
Binding residue
(original residue number in PDB)		V15 A37 K39 E86 Y87 C88 G90 L138
Binding residue
(residue number reindexed from 1)		V15 A37 K39 E86 Y87 C88 G90 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.33,Kd=47.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D131 K133 Q135 N136 D158
Catalytic site (residue number reindexed from 1) D131 K133 Q135 N136 D153
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qat, PDBe:6qat, PDBj:6qat
PDBsum6qat
PubMed30782972
UniProtQ8IYT8|ULK2_HUMAN Serine/threonine-protein kinase ULK2 (Gene Name=ULK2)

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