Structure of PDB 6td5 Chain I Binding Site BS01

Receptor Information
>6td5 Chain I (length=219) Species: 5661 (Leishmania donovani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVGVVYRDGVVLGADTRATEGSIVADKRCRKIHYMAPNIMCCGAGTSA
DTEAVTNMVSSHLALHRLETGKQSRVLEALTLLKRHLYRYQGHVSAALVL
GGVDVEGPFLATIAPHGSTDRLPFVTMGSGSIAAMAQLEAAYKDNMTCEE
AKELVASAIRKGIFNDPYSGTQVDVCVITKDKTELTIGYDKPNERMYPRQ
EVLLPPGTTPVLKEEIRQL
Ligand information
Ligand IDBO2
InChIInChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
InChIKeyGXJABQQUPOEUTA-RDJZCZTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 1.5.0B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
ACDLabs 10.04O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc1ccccc1)c2nccnc2
OpenEye OEToolkits 1.5.0B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O
FormulaC19 H25 B N4 O4
NameN-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE;
BORTEZOMIB
ChEMBLCHEMBL325041
DrugBankDB00188
ZINCZINC000169746649
PDB chain6td5 Chain I Residue 301 [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)		T30 A49 T50 E51 K62 G76 T77 S78
Binding residue
(residue number reindexed from 1)		T1 A20 T21 E22 K33 G47 T48 S49
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T30 D46 R48 K62 G76 S158 D195 S198
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6td5, PDBe:6td5, PDBj:6td5
PDBsum6td5
PubMed32667203
UniProtA0A3Q8IVH0

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