Structure of PDB 5trg Chain H Binding Site BS01

Receptor Information
>5trg Chain H (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 H 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)		S20 T21 Q22 S27 V31 K33 I45 G47 T48 A49
Binding residue
(residue number reindexed from 1)		S20 T21 Q22 S27 V31 K33 I45 G47 T48 A49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=0.015uM
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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