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Structure of PDB 2bju Chain A Binding Site BS01

Receptor Information
>2bju 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
VGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCN
NSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFI
LGDPFMRKYFTVFDYDNHSVGIALAKKNL
Ligand information
Ligand IDIH4
InChIInChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)
InChIKeyJJVQUUYZGJWBPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(CC(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC(=O)OC)C4CCN(CC4)Cc5[nH]ccn5
ACDLabs 10.04O=C(OC)Cc1ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCCC)C5CCN(Cc4nccn4)CC5
FormulaC37 H44 N4 O3
NameN-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
ChEMBLCHEMBL1233569
DrugBankDB02505
ZINCZINC000014880389
PDB chain2bju Chain A Residue 1330 [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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PDB2bju X-Ray Structure of Plasmepsin II Complexed with a Potent Achiral Inhibitor.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		I14 M15 I32 W41 M75 Y77 F111 T114 Y115 I123 Y192 D214 G216 I300
Binding residue
(residue number reindexed from 1)		I14 M15 I32 W41 M75 Y77 F111 T114 Y115 I123 Y192 D214 G216 I300
Annotation score1
Binding affinityMOAD: ic50=34nM
BindingDB: IC50=34nM
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
GO:0044002 acquisition of nutrients from host
Cellular Component
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0005775 vacuolar lumen
GO:0016020 membrane
GO:0020020 food vacuole
GO:0031910 cytostome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bju, PDBe:2bju, PDBj:2bju
PDBsum2bju
PubMed15840589
UniProtP46925|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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