Structure of PDB 4zl4 Chain B Binding Site BS02

Receptor Information
>4zl4 Chain B (length=395) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDLLYKYKLYGDIDEYAYYFLDIDIGTPEQRISLILDTGSSSLSFPCAGC
KNCGVHMENPFNLNNSKTSSILYCENEECPFKLNCVKGKCEYMQSYCEGS
QISGFYFSDVVSVVSYNNERVTFRKLMGCHMHEESLFLYQQATGVLGMSL
SKPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGYDPAYIVRAEK
VVWENVTRKYYYYIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDL
YNKLNYFFDILCIQDMNNAYDVNKRLKMTNESFNNPLVQFDDFRKSLKSI
IAKENMCVKIVDGVQCWKYLEGLPDLFVTLSNNYKMKWQPHSYLYKKESF
WCKGIEKQVNNKPILGLTFFKNRQVIFDIQKNRIGFVDANCPSHP
Ligand information
Ligand ID4PF
InChIInChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1
InChIKeyQZWPAMVDKNPIHV-RKDXNWHRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCO[CH](C)COC[CH](C)N
OpenEye OEToolkits 1.9.2CC(COCC(C)OCCOC)N
CACTVS 3.385COCCO[C@H](C)COC[C@@H](C)N
OpenEye OEToolkits 1.9.2C[C@H](COC[C@@H](C)OCCOC)N
ACDLabs 12.01COCCOC(C)COCC(C)N
FormulaC9 H21 N O3
Name(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
ChEMBL
DrugBank
ZINCZINC000143891001
PDB chain4zl4 Chain B Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zl4 Structural basis for plasmepsin V inhibition that blocks export of malaria proteins to human erythrocytes.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		C117 E120 C122 C128
Binding residue
(residue number reindexed from 1)		C74 E77 C79 C85
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.23.-
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:4zl4, PDBe:4zl4, PDBj:4zl4
PDBsum4zl4
PubMed26214367
UniProtA5K302|PLM5_PLAVS Plasmepsin V (Gene Name=PMV)

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