Structure of PDB 6tcz Chain L Binding Site BS01

Receptor Information
>6tcz Chain L (length=202) 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
PS
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 chain6tcz Chain L Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tcz Discovery and Characterization of Clinical Candidate LXE408 as a Kinetoplastid-Selective Proteasome Inhibitor for the Treatment of Leishmaniases.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		T100 G197 Y212 F225 S229
Binding residue
(residue number reindexed from 1)		T1 G98 Y113 F126 S130
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
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005839 proteasome core complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tcz, PDBe:6tcz, PDBj:6tcz
PDBsum6tcz
PubMed32667203
UniProtA0A3Q8IIY4

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