Structure of PDB 2anl Chain A Binding Site BS01

Receptor Information

>2anl Chain A (length=327) Species: 5858 (Plasmodium malariae)

SENDVIELDDVANLMFYGEGEVGDNHQKFMLIFDTGSANLWVPSKKCNSI
GCSTKHLYDSSKSKSYEKDGTKVEITYGSGTVRGFFSKDLVTLGYLSLPY
KFIEVTDTDDLEPLYTAAEFDGILGLGWKDLSIGSIDPIVVELKNQNKID
QALFTFYLPVHDKHSGYLTIGGIEEKFYEGELTYEKLNHDLFWQVDLDVN
FGKTSMEKANVIVDSGTSTITAPTSFINKFFKDLNVIKVPFLPFYITTCN
NKDMPTLEFKSANNTYTLEPEYYMEPLLDIDDTLCMLYILPVDIDKNTFI
LGDPFMRKYFTVFDYDKESIGFAVAKN

Ligand information

• Ligand ID: JE2
• InChI: InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
• InChIKey: CUFQBQOBLVLKRF-RZDMPUFOSA-N
• SMILES:
  CACTVS 3.370: Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
  OpenEye OEToolkits 1.7.0: Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
  CACTVS 3.370: Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(=O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C
  OpenEye OEToolkits 1.7.0: Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
  ACDLabs 12.01: O=C(NCc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C
• Formula: C32 H37 N3 O5 S
• Name: (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide;
  JE-2147;
  AG1776;
  KNI-764
• ChEMBL: CHEMBL300891
• DrugBank: DB02668
• PDB chain: 2anl Chain A Residue 3151

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2anl Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor.
• Resolution: 3.3 Å
• Binding residue (original residue number in PDB): D34 G36 Y77 G78 S79 L131 F192 D214 T217 V292
• Binding residue (residue number reindexed from 1): D34 G36 Y77 G78 S79 L131 F192 D214 T217 V292
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.96,Ki=110nM

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

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2anl, PDBe:2anl, PDBj:2anl
• PDBsum: 2anl
• PubMed: 16510971
• UniProt: O60990