Structure of PDB 5fmg Chain I Binding Site BS01

Receptor Information

>5fmg Chain I (length=186) Species: 5833 (Plasmodium falciparum)

TTICGLVCQNAVILGADTRATEGPIVADKNCSKLHYISKNIWCAGAGVAG
DLEHTTLWLQHNVELHRLNTNTQPRVSMCVSRLTQELFKYVCAIVLGGVD
VNGPQLYGIHPHGSSCLLPFTALGSGSLNAMAVLEAKYRDNMTIEEGKNL
VCEAICAGIFNDLGSGGNVDICVITKDSYQHIRPYK

Ligand information

• Ligand ID: 7F1
• InChI: InChI=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
• InChIKey: AZZZSQJQBKRGDX-LGBXHZPNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C=CS(=O)(=O)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5
  OpenEye OEToolkits 1.7.6: CC(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 3.385: CC(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 3.385: CC(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
• Formula: C36 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
• PDB chain: 5fmg Chain I Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fmg Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors
• Resolution: 3.6 Å
• Binding residue (original residue number in PDB): T1 A20 T21 C31 S32 K33 G47 A49 L52
• Binding residue (residue number reindexed from 1): T1 A20 T21 C31 S32 K33 G47 A49 L52
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T1 D17 R19 K33 G47 S129 D166 S169
• Catalytic site (residue number reindexed from 1): T1 D17 R19 K33 G47 S125 D162 S165
• Enzyme Commision number: 3.4.25.1: proteasome endopeptidase complex.

Gene Ontology

Molecular Function

• GO:0004298 threonine-type endopeptidase activity

Biological Process

• GO:0051603 proteolysis involved in protein catabolic process

Cellular Component

• GO:0005839 proteasome core complex

External links

• PDB: RCSB:5fmg, PDBe:5fmg, PDBj:5fmg
• PDBsum: 5fmg
• PubMed: 26863983
• UniProt: Q8I6T3