Structure of PDB 8p5l Chain B Binding Site BS01

Receptor Information
>8p5l Chain B (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQ
TLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAM
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPANPNSIRV
KIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIV
YQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQR
NHKDRMDFDEFFHHPFLDA
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 chain8p5l Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8p5l Crystal structures of ULK1 in complex with KCGS compounds
Resolution1.836 Å
Binding residue
(original residue number in PDB)		I22 H24 A44 K46 M92 Y94 C95 L145
Binding residue
(residue number reindexed from 1)		I15 H17 A37 K39 M85 Y87 C88 L138
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
External links
PDB RCSB:8p5l, PDBe:8p5l, PDBj:8p5l
PDBsum8p5l
PubMed
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

[Back to BioLiP]