Structure of PDB 5try Chain H Binding Site BS02

Receptor Information
>5try Chain H (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 N 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)		L91 S122 D124 A125 W129 N130
Binding residue
(residue number reindexed from 1)		L91 S122 D124 A125 W129 N130
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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