Structure of PDB 6qas Chain A Binding Site BS01

Receptor Information
>6qas Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKNLAKSQ
TLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAM
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPN
SIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSI
GTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLA
LLQRNHKDRMDFDEFFHHPFLDAS
Ligand information
Ligand ID34W
InChIInChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
InChIKeyRYYNGWLOYLRZLK-RBUKOAKNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCC(=O)N1[CH]2CC[CH]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23
CACTVS 3.385CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23
ACDLabs 12.01FC(F)(F)c1c(nc(nc1)Nc2cc3c(cc2)C4N(C(=O)CNC(=O)C)C3CC4)NC5CCC5
OpenEye OEToolkits 1.7.6CC(=O)NCC(=O)N1C2CCC1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
FormulaC23 H25 F3 N6 O2
NameN-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide
ChEMBLCHEMBL4289017
DrugBankDB13059
ZINCZINC000043196229
PDB chain6qas Chain A Residue 318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qas Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I22 G23 V30 A44 M92 Y94 C95 G98 L145
Binding residue
(residue number reindexed from 1)		I15 G16 V23 A37 M85 Y87 C88 G91 L138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 Q142 N143 D165 S184
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6qas, PDBe:6qas, PDBj:6qas
PDBsum6qas
PubMed30782972
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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