Structure of PDB 6wnk Chain X Binding Site BS01

Receptor Information
>6wnk Chain X (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 IDU5Y
InChIInChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1
InChIKeyGSMYFOQUVZHNEZ-PUPDPRJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F
CACTVS 3.385Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc(CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6ccccc6)C(=O)N2)c4)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CCCN2C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F
CACTVS 3.385Fc1ccccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)cc3
ACDLabs 12.01C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC(N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc5)cc6)=O
FormulaC39 H39 F N4 O5
Name(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
ChEMBLCHEMBL5069975
DrugBank
ZINC
PDB chain6wnk Chain W Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wnk Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		D124 G128 W129 N130
Binding residue
(residue number reindexed from 1)		D124 G128 W129 N130
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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Biological Process
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Cellular Component
External links
PDB RCSB:6wnk, PDBe:6wnk, PDBj:6wnk
PDBsum6wnk
PubMed33949190
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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