Structure of PDB 1lf3 Chain A Binding Site BS01

Receptor Information
>1lf3 Chain A (length=331) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGSSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCT
TAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSL
PYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNK
IENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLD
AHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTL
CNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPT
FILGDPFMRKYFTVFDYDNHSVGIALAKKNL
Ligand information
Ligand IDEH5
InChIInChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1
InChIKeyPJQGNNQTZMYXOB-HAMMGQCISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O)c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)CCC6CCC7OCOC7C6
CACTVS 3.341COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OCc2ccccc2)OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O
CACTVS 3.341COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OCc2ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O
FormulaC46 H51 N3 O10
NameN-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE
ChEMBL
DrugBankDB03063
ZINC
PDB chain1lf3 Chain A Residue 332 [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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PDB1lf3 Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D34 G36 Y77 V78 S79 Y192 D214 G216 S218 F294
Binding residue
(residue number reindexed from 1)		D36 G38 Y79 V80 S81 Y194 D216 G218 S220 F296
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D34 S37 N39 W41 Y77 D214 T217
Catalytic site (residue number reindexed from 1) D36 S39 N41 W43 Y79 D216 T219
Enzyme Commision number 3.4.23.39: plasmepsin II.
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:1lf3, PDBe:1lf3, PDBj:1lf3
PDBsum1lf3
PubMed12614616
UniProtP46925|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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