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Structure of PDB 1xe5 Chain A Binding Site BS01

Receptor Information

>1xe5 Chain A (length=329) Species: 5833 (Plasmodium falciparum)

SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTA
GCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPY
KFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIE
NALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAH
VGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCN
NSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFI
LGDPFMRKYFTVFDYDNHSVGIALAKKNL

Ligand information

• 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:
  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
• ZINC: ZINC000024697671
• PDB chain: 1xe5 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

Jmol._Canvas2D (Jmol) "jmolApplet0"[x]

Jmol._Canvas2D (Jmol) "jmolApplet1"[x]

• 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

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

External links

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

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