Structure of PDB 5ts0 Chain J Binding Site BS01

Receptor Information
>5ts0 Chain J (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 ID7J1
InChIInChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKeyMQUOXGJRURBMAU-NSOVKSMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4
CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)NC(=O)CCc4ccccc4
ACDLabs 12.01C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O
CACTVS 3.385COC[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
FormulaC32 H34 N4 O5
Name(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000584905406
PDB chain5ts0 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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PDB5ts0 Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Resolution2.8468 Å
Binding residue
(original residue number in PDB)		L91 M95 D124 G128 W129
Binding residue
(residue number reindexed from 1)		L91 M95 D124 G128 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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Cellular Component
External links
PDB RCSB:5ts0, PDBe:5ts0, PDBj:5ts0
PDBsum5ts0
PubMed27976853
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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