Structure of PDB 5trg Chain X Binding Site BS01

Receptor Information
>5trg Chain X (length=222) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAA
VAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLA
LPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSM
KKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDAD
GAVDVPESRIAELARAIIESRS
Ligand information
Ligand ID7HJ
InChIInChI=1S/C37H39FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-22,32-33H,3-4,23-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/b22-19+/t32-,33-/m0/s1
InChIKeyGDEDTAMXMSKSNF-DBGGJHLHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)/C=C/c4ccccc4
ACDLabs 12.01C([C@H]=Cc1ccccc1)(=O)NC(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3)cccc4)CC(=O)N(CC)CC
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)CC(C(=O)NC(Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)C=Cc4ccccc4
CACTVS 3.385CCN(CC)C(=O)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34
FormulaC37 H39 F N4 O4
NameN,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000584905371
PDB chain5trg Chain W Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5trg Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Resolution2.804 Å
Binding residue
(original residue number in PDB)		M95 S122 D124 W129
Binding residue
(residue number reindexed from 1)		M95 S122 D124 W129
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
Biological Process
GO:0010498 proteasomal protein catabolic 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:5trg, PDBe:5trg, PDBj:5trg
PDBsum5trg
PubMed27976853
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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