Structure of PDB 5tho Chain I Binding Site BS02

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 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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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)		S20 T21 Q22 S27 V31 K33 I45 G47 A49
Binding residue
(residue number reindexed from 1)		S20 T21 Q22 S27 V31 K33 I45 G47 A49
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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