Structure of PDB 3qs1 Chain D Binding Site BS01

Receptor Information
>3qs1 Chain D (length=326) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDSVTLNDVANVMYYGEAQIGDNKQKFAFIFDTGSANLWVPSAQCNTIGC
KTKNLYDSNKSKTYEKDGTKVEMNYVSGTVSGFFSKDIVTIANLSFPYKF
IEVTDTNGFEPAYTLGQFDGIVGLGWKDLSIGSVDPVVVELKNQNKIEQA
VFTFYLPFDDKHKGYLTIGGIEDRFYEGQLTYEKLNHDLYWQVDLDLHFG
NLTVEKATAIVDSGTSSITAPTEFLNKFFEGLDVVKIPFLPLYITTCNNP
KLPTLEFRSATNVYTLEPEYYLQQIFDFGISLCMVSIIPVDLNKNTFILG
DPFMRKYFTVFDYDNHTVGFALAKKK
Ligand information
Ligand ID006
InChIInChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
InChIKeyKKTYZYHUPKXLPL-RIQJEONASA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cccc(C)c1OCC(=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
ACDLabs 12.01O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C
FormulaC35 H41 N3 O6 S
Name(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
KNI-10006
ChEMBLCHEMBL231522
DrugBank
ZINCZINC000028703797
PDB chain3qs1 Chain D Residue 330 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3qs1 Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D32 G34 Y75 V76 S77 I130 Y189 D215 T218 S219 I287 L291 I300
Binding residue
(residue number reindexed from 1)		D32 G34 Y75 V76 S77 I131 Y190 D212 T215 S216 I288 L292 I298
Annotation score1
Binding affinityBindingDB: IC50=280nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 T218
Catalytic site (residue number reindexed from 1) D32 S35 N37 W39 Y75 D212 T215
Enzyme Commision number 3.4.23.38: plasmepsin I.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3qs1, PDBe:3qs1, PDBj:3qs1
PDBsum3qs1
PubMed21521654
UniProtP39898|PLM1_PLAFX Plasmepsin I (Gene Name=PMI)

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