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Receptor Information

>1xe5 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 ID

5FE

InChI

InChI=1S/C29H47F6N5O9/c1-12(2)9-18(43)37-21(13(3)4)26(47)38-22(14(5)6)27(48)40-23(28(30,31)32)16(41)10-19(44)36-15(7)25(46)39-24(29(33,34)35)17(42)11-20(45)49-8/h12-17,21-24,41-42H,9-11H2,1-8H3,(H,36,44)(H,37,43)(H,38,47)(H,39,46)(H,40,48)/t15-,16-,17-,21-,22-,23+,24+/m0/s1

InChIKey

DBMUWIXNLHQYDY-OCVHHRCCSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(NC(C(=O)NC(C(=O)NC(C(F)(F)F)C(O)CC(=O)NC(C(=O)NC(C(O)CC(=O)OC)C(F)(F)F)C)C(C)C)C(C)C)CC(C)C
OpenEye OEToolkits 1.7.0	CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F
CACTVS 3.370	COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
CACTVS 3.370	COC(=O)C[CH](O)[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.7.0	C[C@@H](C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O

Formula

C29 H47 F6 N5 O9

Name

5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL ESTER

PDB chain

1xe5 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1xe5 Structure of plasmepsin II in complex of an pepstatin analogue
Resolution	2.4 Å
Binding residue (original residue number in PDB)	D34 G36 N76 Y77 V78 S79 Y192 D214 G216 T217 S218 I290
Binding residue (residue number reindexed from 1)	D34 G36 N76 Y77 V78 S79 Y192 D214 G216 T217 S218 I290
Annotation score	1

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1xe5, PDBe:1xe5, PDBj:1xe5
PDBsum	1xe5
PubMed
UniProt	P46925\|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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Structure of PDB 1xe5 Chain A Binding Site BS01