Structure of PDB 3qvi Chain D Binding Site BS01

Receptor Information
>3qvi Chain D (length=327) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFDNVELKDLANVLSFGEAKLGDNGQKFNFLFHTASSNVWVPSIKCTSES
CESKNHYDSSKSKTYEKDDTPVKLTSKAGTISGIFSKDLVTIGKLSVPYK
FIEMTEIVGFEPFYSESDVDGVFGLGWKDLSIGSIDPYIVELKTQNKIEQ
AVYSIYLPPENKNKGYLTIGGIEERFFDGPLNYEKLNHDLMWQVDLDVHF
GNVSSKKANVILDSATSVITVPTEFFNQFVESASVFKVPFLSLYVTTCGN
TKLPTLEYRSPNKVYTLEPKQYLEPLENIFSALCMLNIVPIDLEKNTFVL
GDPFMRKYFTVYDYDNHTVGFALAKNL
Ligand information
Ligand IDK95
InChIInChI=1S/C37H44N4O6S2/c1-37(2)33(35(46)40-31-26-17-11-10-16-25(26)20-29(31)42)41(22-49-37)36(47)32(44)27(18-23-12-6-4-7-13-23)39-34(45)28(21-48-3)38-30(43)19-24-14-8-5-9-15-24/h4-17,27-29,31-33,42,44H,18-22H2,1-3H3,(H,38,43)(H,39,45)(H,40,46)/t27-,28-,29+,31-,32-,33+/m0/s1
InChIKeyFCTXMHJXDHGIIN-ACUZRORGSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CSC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
CACTVS 3.370CSC[CH](NC(=O)Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccccc3)O)C(=O)NC4c5ccccc5CC4O)C
OpenEye OEToolkits 1.7.0CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)Cc3ccccc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C
ACDLabs 12.01O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)C(NC(=O)Cc3ccccc3)CSC)Cc4ccccc4)CSC5(C)C
FormulaC37 H44 N4 O6 S2
Name(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]ami no}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
KNI-10395
ChEMBLCHEMBL411610
DrugBank
ZINCZINC000028704146
PDB chain3qvi Chain C Residue 329 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qvi Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E278A L281
Binding residue
(residue number reindexed from 1)		E277 L283
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H32 S35 N37 W39 S75 D215 T218
Catalytic site (residue number reindexed from 1) H33 S36 N38 W40 S76 D213 T216
Enzyme Commision number 3.4.23.39: plasmepsin II.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0044002 acquisition of nutrients from host
Cellular Component
GO:0005773 vacuole
GO:0005775 vacuolar lumen
GO:0016020 membrane
GO:0020020 food vacuole

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qvi, PDBe:3qvi, PDBj:3qvi
PDBsum3qvi
PubMed21928835
UniProtQ9Y006|PLM3_PLAFX Plasmepsin III (Gene Name=PMIII)

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