Structure of PDB 6td5 Chain K Binding Site BS01

Receptor Information
>6td5 Chain K (length=206) Species: 5661 (Leishmania donovani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAETAIAFRCKDYVMVAAAGLNAFYYIKITDAEDKITQLDTHQLVACTGE
NGPRVNFTEYIKCNLALNRMRQHGRHSSCESTANFMRNCLASAIRSREGA
YQVNCLFAGYDTPVSEDDDGVVGPQLFYMDYLGTLQAVPYGCHGYGACFV
TALLDRLWRPDLSQQEGLELMQKCCDEVKRRVIISNSYFFVKAVTKNGVE
VITAVH
Ligand information
Ligand IDN2E
InChIInChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)
InChIKeyGNVVPYCWVLCWKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccnc1c2cnc3nc(nn3c2)c4cc(ccc4F)NC(=O)c5c(nc(o5)C)C
CACTVS 3.385Cc1oc(c(C)n1)C(=O)Nc2ccc(F)c(c2)c3nn4cc(cnc4n3)c5ncccc5C
FormulaC23 H18 F N7 O2
Name~{N}-[4-fluoranyl-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
ChEMBLCHEMBL4748352
DrugBank
ZINC
PDB chain6td5 Chain L Residue 402 [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]
PDB6td5 Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F24 I29
Binding residue
(residue number reindexed from 1)		F24 I29
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0010498 proteasomal protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6td5, PDBe:6td5, PDBj:6td5
PDBsum6td5
PubMed32667203
UniProtA0A504XH29

[Back to BioLiP]