Structure of PDB 3krd Chain X Binding Site BS01

Receptor Information
>3krd 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 IDFEB
InChIInChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1
InChIKeyQHOKNKNDLHIBEV-LRSLUSHPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
ACDLabs 10.04O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)CC(O)CCCCCCCCC)CC(=O)N)CCC(=O)N
CACTVS 3.341CCCCCCCCC[CH](O)CC(=O)N[CH](CC(N)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)CC(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)O
OpenEye OEToolkits 1.5.0CCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO)O
FormulaC27 H51 N5 O7
NameN~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide;
Fellutamide B, bound form
ChEMBL
DrugBank
ZINCZINC000058638640
PDB chain3krd Chain X Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3krd Fellutamide B is a potent inhibitor of the Mycobacterium tuberculosis proteasome.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T301 S320 T321 Q322 S327 G347 T348 A349
Binding residue
(residue number reindexed from 1)		T1 S20 T21 Q22 S27 G47 T48 A49
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:3krd, PDBe:3krd, PDBj:3krd
PDBsum3krd
PubMed20558127
UniProtP9WHT9|PSB_MYCTU Proteasome subunit beta (Gene Name=prcB)

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