Structure of PDB 6wnk Chain J Binding Site BS02

Receptor Information
>6wnk 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 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 J Residue 301 [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)		T1 S20 T21 Q22 S27 V31 K33 I45 G47 T48 A49 A52
Binding residue
(residue number reindexed from 1)		T1 S20 T21 Q22 S27 V31 K33 I45 G47 T48 A49 A52
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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