Structure of PDB 5fmg Chain X Binding Site BS01

Receptor Information
>5fmg Chain X (length=191) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCVLGMSGSNCVAIACDLRLGANTFTTVSTKFSKIFKMNNNVYVGLSGLA
TDIQTLYEILRYRVNLYEVRQDAEMDVECFANMLSSILYSNRFSPYFVNP
IVVGFKYEPYLTAYDLIGAKCETRDFVVNGVTSEQLFGMCESLYVKDQDE
NGLFETISQCLLSALDRDCISGWGAEVLVLTPEKIIKKKLK
Ligand information
Ligand ID7F1
InChIInChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1
InChIKeyAZZZSQJQBKRGDX-LGBXHZPNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C=CS(=O)(=O)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)/C=C/S(=O)(=O)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)\C=C/[S](C)(=O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O
FormulaC36 H46 N6 O6 S
Name(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
ChEMBL
DrugBank
ZINC
PDB chain5fmg Chain W Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fmg Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors
Resolution3.6 Å
Binding residue
(original residue number in PDB)		A136 D138 I140 C144
Binding residue
(residue number reindexed from 1)		A113 D115 I117 C121
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006511 ubiquitin-dependent protein catabolic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5fmg, PDBe:5fmg, PDBj:5fmg
PDBsum5fmg
PubMed26863983
UniProtQ8I261

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