Structure of PDB 8sv9 Chain B Binding Site BS01

Receptor Information
>8sv9 Chain B (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 IDWXH
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)10-25-18(27)16-6-14(9-28-16)13-4-12-5-15(26-17(12)24-8-13)11-2-1-3-23-7-11/h2,4-6,8-9,23H,1,3,7,10H2,(H,24,26)(H,25,27)
InChIKeyBEWNDCDAXDFYBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c2)C4=CCCNC4
ACDLabs 12.01FC(F)(F)CNC(=O)c1cc(cs1)c1cnc2[NH]c(cc2c1)C1=CCCNC1
OpenEye OEToolkits 2.0.7c1c2cc([nH]c2ncc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4
FormulaC19 H17 F3 N4 O S
Name(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8sv9 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sv9 Development of potent and selective ULK1/2 inhibitors based on 7-azaindole scaffold with favorable in vivo properties.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I22 H24 G25 A44 K46 Y94 C95 N96 G98 L145
Binding residue
(residue number reindexed from 1)		I15 H17 G18 A37 K39 Y87 C88 N89 G91 L138
Annotation score1
Enzymatic activity
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:8sv9, PDBe:8sv9, PDBj:8sv9
PDBsum8sv9
PubMed38232465
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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