Structure of PDB 5try Chain I Binding Site BS02

Receptor Information
>5try Chain I (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 ID7J0
InChIInChI=1S/C33H40N4O5/c1-42-23-29(32(40)34-22-26-15-10-14-25-13-6-7-16-27(25)26)36-33(41)28(21-31(39)37-19-8-3-9-20-37)35-30(38)18-17-24-11-4-2-5-12-24/h2,4-7,10-16,28-29H,3,8-9,17-23H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t28-,29-/m0/s1
InChIKeyWFBJQCJVXAHYAP-VMPREFPWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
CACTVS 3.385COC[CH](NC(=O)[CH](CC(=O)N1CCCCC1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)N3CCCCC3)NC(=O)CCc4ccccc4
OpenEye OEToolkits 2.0.6COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCc4ccccc4
ACDLabs 12.01C(=O)(CCc1ccccc1)NC(CC(=O)N2CCCCC2)C(=O)NC(COC)C(=O)NCc3c4c(ccc3)cccc4
FormulaC33 H40 N4 O5
Name(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
ChEMBLCHEMBL4779742
DrugBank
ZINCZINC000584905461
PDB chain5try 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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PDB5try Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Resolution3.00001 Å
Binding residue
(original residue number in PDB)		S20 T21 Q22 S27 V31 K33 I45 G47 A49 A52 L98
Binding residue
(residue number reindexed from 1)		S20 T21 Q22 S27 V31 K33 I45 G47 A49 A52 L98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=0.016uM
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:5try, PDBe:5try, PDBj:5try
PDBsum5try
PubMed27976853
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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