Structure of PDB 8g6f Chain L Binding Site BS01

Receptor Information
>8g6f Chain L (length=211) Species: 57267 (Plasmodium falciparum Dd2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFKDGIIVAVDSRASMGSFISSQNVEKIIEINKNILGTMAGGAA
DCLYWEKYLGKIIKIYELRNNEKISVRAASTILSNILYQYKGYGLCCGII
LSGYDHTGFNMFYVDDSGKKVEGNLFSCGSGSTYAYSILDSAYDYNLNLD
QAVELARNAIYHATFRDGGSGGKVRVFHIHKNGYDKIIEGEDVFDLHYHY
TNPEQKDQYVM
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 chain8g6f Chain L Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g6f Structures revealing mechanisms of resistance and collateral sensitivity of Plasmodium proteasome inhibitors
Resolution2.58 Å
Binding residue
(original residue number in PDB)		T1 A20 S21 M22 S27 V31 K33 G47 A49 S130
Binding residue
(residue number reindexed from 1)		T1 A20 S21 M22 S27 V31 K33 G47 A49 S130
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: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:8g6f, PDBe:8g6f, PDBj:8g6f
PDBsum8g6f
PubMed38097652
UniProtQ8IJT1

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