Structure of PDB 4zl4 Chain A Binding Site BS01

Receptor Information
>4zl4 Chain A (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 ID4PK
InChIInChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
InChIKeyVAHRPHLZONNTFF-NUISNXNRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C(C)C)NC(=O)C(CCONC(=N)N)NC(=O)OCc2ccccc2
ACDLabs 12.01c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCON\C(=N)N)cccc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[CH](O)CC(=O)NCCc2ccccc2
OpenEye OEToolkits 1.9.2[H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc1ccccc1)O)NC(=O)OCc2ccccc2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc2ccccc2
FormulaC34 H51 N7 O7
NameN-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
ChEMBLCHEMBL3782104
DrugBank
ZINCZINC000214011855
PDB chain4zl4 Chain A Residue 501 [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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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)		A60 D80 G82 Y139 C140 E141 L179 F180 Q183 D313 G315 S316 T317
Binding residue
(residue number reindexed from 1)		A17 D37 G39 Y96 C97 E98 L136 F137 Q140 D238 G240 S241 T242
Annotation score1
Binding affinityMOAD: Kd=13.8nM
PDBbind-CN: -logKd/Ki=7.86,Kd=13.8nM
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
View graph for
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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