Structure of PDB 1lf2 Chain A Binding Site BS01

Receptor Information
>1lf2 Chain A (length=329) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTA
GCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPY
KFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIE
NALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAH
VGNISLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCN
NSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFI
LGDPFMRKYFTVFDYDNHSVGIALAKKNL
Ligand information
Ligand IDR37
InChIInChI=1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1
InChIKeyAPJAEXGNDLFGPD-AWCRTANDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](CC(C)C)NC(=O)c3ccc(cc3)N)O)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3ccc(cc3)N)O)C
CACTVS 3.341CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3
CACTVS 3.341CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3ccc(N)cc3
ACDLabs 10.04O=C(c1ccc(N)cc1)NC(CC(C)C)CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3
FormulaC32 H41 N3 O4
Name3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
ChEMBL
DrugBankDB04378
ZINCZINC000015658343
PDB chain1lf2 Chain A 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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PDB1lf2 Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 A in complex with the inhibitors rs367 and rs370.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D34 G36 N76 Y77 V78 S79 F111 I123 Y192 D214 G216 T217 S218 F294
Binding residue
(residue number reindexed from 1)		D34 G36 N76 Y77 V78 S79 F111 I123 Y192 D214 G216 T217 S218 F294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,Ki=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D34 S37 N39 W41 Y77 D214 T217
Catalytic site (residue number reindexed from 1) D34 S37 N39 W41 Y77 D214 T217
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:1lf2, PDBe:1lf2, PDBj:1lf2
PDBsum1lf2
PubMed12454457
UniProtP46925|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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