Structure of PDB 2anl Chain B Binding Site BS01

Receptor Information
>2anl Chain B (length=327) Species: 5858 (Plasmodium malariae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SENDVIELDDVANLMFYGEGEVGDNHQKFMLIFDTGSANLWVPSKKCNSI
GCSTKHLYDSSKSKSYEKDGTKVEITYGSGTVRGFFSKDLVTLGYLSLPY
KFIEVTDTDDLEPLYTAAEFDGILGLGWKDLSIGSIDPIVVELKNQNKID
QALFTFYLPVHDKHSGYLTIGGIEEKFYEGELTYEKLNHDLFWQVDLDVN
FGKTSMEKANVIVDSGTSTITAPTSFINKFFKDLNVIKVPFLPFYITTCN
NKDMPTLEFKSANNTYTLEPEYYMEPLLDIDDTLCMLYILPVDIDKNTFI
LGDPFMRKYFTVFDYDKESIGFAVAKN
Ligand information
Ligand IDJE2
InChIInChI=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
InChIKeyCUFQBQOBLVLKRF-RZDMPUFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
CACTVS 3.370Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(=O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
ACDLabs 12.01O=C(NCc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C
FormulaC32 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
ChEMBLCHEMBL300891
DrugBankDB02668
ZINC
PDB chain2anl Chain B Residue 3152 [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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PDB2anl Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor.
Resolution3.3 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 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 ?
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:2anl, PDBe:2anl, PDBj:2anl
PDBsum2anl
PubMed16510971
UniProtO60990

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