Structure of PDB 6c4g Chain A Binding Site BS01

Receptor Information
>6c4g Chain A (length=394) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLYKYKLYGDIDEYAYYFLDIDIGTPEQRISLILDTGSSSLSFPCAGCK
NCGVHMENPFNLNNSKTSSILYCENEECPFKLNCVKGKCEYMQSYCEGSQ
ISGFYFSDVVSVVSYNNERVTFRKLMGCHMHEESLFLYQQATGVLGMSLS
KPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGYDPAYIVRAEKV
VWENVTRKYYYYIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDLY
NKLNYFFDILCIQDMNNAYDVNKRLKMTNESFNNPLVQFDDFRKSLKSII
AKENMCVKIVDGVQCWKYLEGLPDLFVTLSNNYKMKWQPHSYLYKKESFW
CKGIEKQVNNKPILGLTFFKNRQVIFDIQKNRIGFVDANCPSHP
Ligand information
Ligand IDEQG
InChIInChI=1S/C37H55N7O7/c1-25(2)22-30(31(45)23-32(46)40-20-18-26-12-6-3-7-13-26)41-35(48)33(28-16-10-5-11-17-28)43-34(47)29(19-21-51-44-36(38)39)42-37(49)50-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,25,28-31,33,45H,5,10-11,16-24H2,1-2H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H4,38,39,44)/t29-,30-,31-,33-/m0/s1
InChIKeyQUXHBSKCTRDCOH-QUUJSONZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[CH](O)CC(=O)NCCc3ccccc3
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C2CCCCC2)NC(=O)C(CCONC(=N)N)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc2ccccc2)O)NC(=O)OCc3ccccc3
ACDLabs 12.01C(NC(CCON/C(N)=N)C(NC(C(NC(C(O)CC(NCCc1ccccc1)=O)CC(C)C)=O)C2CCCCC2)=O)(OCc3ccccc3)=O
FormulaC37 H55 N7 O7
Namebenzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
ChEMBLCHEMBL4300934
DrugBank
ZINC
PDB chain6c4g Chain A Residue 504 [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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PDB6c4g Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2position of PEXEL peptidomimetics.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		D80 G82 Y139 C140 E141 L179 F180 Q183 D313 G315 S316 T317 H320
Binding residue
(residue number reindexed from 1)		D36 G38 Y95 C96 E97 L135 F136 Q139 D237 G239 S240 T241 H244
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
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:6c4g, PDBe:6c4g, PDBj:6c4g
PDBsum6c4g
PubMed29800827
UniProtA5K302|PLM5_PLAVS Plasmepsin V (Gene Name=PMV)

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