Structure of PDB 5tho Chain I Binding Site BS01

Receptor Information
>5tho Chain I (length=222) Species: 419947 (Mycobacterium tuberculosis H37Ra) [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 ID7C7
InChIInChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKeyVBXXQNRGFBZKES-NSOVKSMOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](COC)C(=O)NCc2cccc3ccccc23
ACDLabs 12.01C(NC(C(=O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(CC)CC)=O)(=O)CCc3ccccc3
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)CC(C(=O)NC(COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3
CACTVS 3.385CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23
FormulaC32 H40 N4 O5
NameN,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
ChEMBLCHEMBL4776510
DrugBank
ZINCZINC000584905456
PDB chain5tho 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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PDB5tho Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Resolution3.002 Å
Binding residue
(original residue number in PDB)		D124 G128 W129
Binding residue
(residue number reindexed from 1)		D124 G128 W129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
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:5tho, PDBe:5tho, PDBj:5tho
PDBsum5tho
PubMed27976853
UniProtA5U4D6|PSB_MYCTA Proteasome subunit beta (Gene Name=prcB)

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