Structure of PDB 2igy Chain B Binding Site BS01

Receptor Information
>2igy Chain B (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 IDA2T
InChIInChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3
InChIKeyWRFRQUOWNCJODU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CCC(C)C)CC4
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)N(C)c3ccncc3)C4CCN(CC4)CCC(C)C
ACDLabs 10.04O=C(c1ccc(cc1)CCCCC)N(C2CCN(CCC(C)C)CC2)Cc4ccc(N(c3ccncc3)C)cc4
FormulaC35 H48 N4 O
NameN-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
ChEMBLCHEMBL1230705
DrugBank
ZINCZINC000038528081
PDB chain2igy Chain B Residue 330 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2igy Achiral, Cheap, and Potent Inhibitors of Plasmepsins I, II, and IV.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G36 W41 Y77 F111 I123 I212 G216 S218 I300
Binding residue
(residue number reindexed from 1)		G36 W41 Y77 F111 I123 I212 G216 S218 I300
Annotation score1
Binding affinityBindingDB: IC50=113nM
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:2igy, PDBe:2igy, PDBj:2igy
PDBsum2igy
PubMed17091526
UniProtP46925|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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