Structure of PDB 6td5 Chain l Binding Site BS02

Receptor Information
>6td5 Chain l (length=201) Species: 5661 (Leishmania donovani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFRFNGGIIVAVDSRASTGQYIASQTVMKVLEINDYLLGTLAGGAA
DCQYWERVLGMECRLWELRNGSRITVAAASKILANITYAYRNHGLSMGTM
VAGWDQFGPSLYYVDDKGSRVKQDLFSVGSGSIYAYGVLDTGYRKDLSVE
DACDLARRSIFHATYRDGASGGIVTVYHVHEKGWTKISRDDQTKLYHRYF
P
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
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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)		S120 G122 Y212 V227 G228 S229 Y235
Binding residue
(residue number reindexed from 1)		S21 G23 Y113 V128 G129 S130 Y136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T100 D116 R118 K132 G146 S229 D266 S269
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S130 D167 S170
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

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Cellular Component
External links
PDB RCSB:6td5, PDBe:6td5, PDBj:6td5
PDBsum6td5
PubMed32667203
UniProtA0A3Q8IIY4

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