Structure of PDB 1me6 Chain A Binding Site BS01

Receptor Information
>1me6 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 IDIVS
InChIInChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1
InChIKeySMVMSLPPAGGLDL-ZZTDLJEGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
OpenEye OEToolkits 1.5.0CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O
CACTVS 3.341CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
ACDLabs 10.04O=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C
CACTVS 3.341CCOC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C
FormulaC25 H47 N3 O6
Name3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER
ChEMBLCHEMBL433050
DrugBank
ZINCZINC000013536503
PDB chain1me6 Chain A Residue 347 [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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PDB1me6 CRYSTAL STRUCTURE OF PLASMEPSIN II, AN ASPARTYL PROTEASE FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH A STATINE-BASED INHIBITOR
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M15 D34 G36 S37 Y77 V78 S79 D214 T217 S218
Binding residue
(residue number reindexed from 1)		M15 D34 G36 S37 Y77 V78 S79 D214 T217 S218
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1me6, PDBe:1me6, PDBj:1me6
PDBsum1me6
PubMed
UniProtP46925|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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