Structure of PDB 5trr Chain Y Binding Site BS01

Receptor Information
>5trr Chain Y (length=223) 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
GAVDVPESRIAELARAIIESRSG
Ligand information
Ligand ID7HY
InChIInChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1
InChIKeyPVYXXOWWWHYLGR-CUNXSJBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3
CACTVS 3.385CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23
CACTVS 3.385CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23
ACDLabs 12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3
FormulaC31 H38 N4 O4
NameN,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
ChEMBL
DrugBank
ZINCZINC000584905429
PDB chain5trr Chain X Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5trr Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Resolution3.103 Å
Binding residue
(original residue number in PDB)		F123 D124 A126 W129
Binding residue
(residue number reindexed from 1)		F123 D124 A126 W129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.39,IC50=0.041uM
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:5trr, PDBe:5trr, PDBj:5trr
PDBsum5trr
PubMed27976853
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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