Structure of PDB 3mi0 Chain V Binding Site BS01

Receptor Information
>3mi0 Chain V (length=239) 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
GAVDVPESRIAELARAIIESRSGADTFGSDGGEKHHHHH
Ligand information
Ligand IDSA6
InChIInChI=1S/C15H23NO4/c1-3-11-13(19)16-15(9-17,14(11,2)20)12(18)10-7-5-4-6-8-10/h5,7,9-12,18,20H,3-4,6,8H2,1-2H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
InChIKeyHSXZBJZQFUJQNN-FUQNVFFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC1C(=O)NC(C1(C)O)(C=O)C(C2CCCC=C2)O
OpenEye OEToolkits 1.7.0CC[C@H]1C(=O)N[C@]([C@@]1(C)O)(C=O)[C@H]([C@H]2CCCC=C2)O
CACTVS 3.370CC[C@H]1C(=O)N[C@](C=O)([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O
ACDLabs 12.01O=CC1(NC(=O)C(C1(O)C)CC)C(O)C2C=CCCC2
CACTVS 3.370CC[CH]1C(=O)N[C](C=O)([CH](O)[CH]2CCCC=C2)[C]1(C)O
FormulaC15 H23 N O4
Name(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
ChEMBL
DrugBank
ZINCZINC000058650052
PDB chain3mi0 Chain V Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3mi0 Structural basis for the assembly and gate closure mechanisms of the Mycobacterium tuberculosis 20S proteasome.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T301 S320 T321 G347
Binding residue
(residue number reindexed from 1)		T1 S20 T21 G47
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mi0, PDBe:3mi0, PDBj:3mi0
PDBsum3mi0
PubMed20461058
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

[Back to BioLiP]