Structure of PDB 3bwk Chain A Binding Site BS01

Receptor Information
>3bwk Chain A (length=242) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEANYEDVIKKYKPADAKLDRIAYDWRLHGGVTPVKDQALCGSCWAFSSV
GSVESQYAIRKKALFLFSEQELVDCSVKNNGCYGGYITNAFDDMIDLGGL
CSQDDYPYVSNLPETCNLKRCNERYTIKSYVSIPDDKFKEALRYLGPISI
SIAASDDFAFYRGGFYDGECGAAPNHAVILVGYGMKDIYNEDTGRMEKFY
YYIIKNSWGSDWGEGGYINLETDENGYKKTCSIGTEAYVPLL
Ligand information
Ligand IDC1P
InChIInChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
InChIKeyIHIAYQGDASIWGA-AHWVRZQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCOCC3
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
ACDLabs 12.01O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCOCC3
FormulaC28 H39 N3 O5 S
NameN~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide;
K11017, bound form
ChEMBL
DrugBank
ZINCZINC000015826671
PDB chain3bwk Chain A Residue 300 [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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PDB3bwk Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		Q45 G49 C51 N87 Y90 G91 G92 Y93 N182 H183 W215
Binding residue
(residue number reindexed from 1)		Q38 G42 C44 N80 Y83 G84 G85 Y86 N175 H176 W208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.94,Kd=0.114mM
Enzymatic activity
Catalytic site (original residue number in PDB) Q45 C51 H183 N213
Catalytic site (residue number reindexed from 1) Q38 C44 H176 N206
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3bwk, PDBe:3bwk, PDBj:3bwk
PDBsum3bwk
PubMed19620707
UniProtQ8IIL0|FPC3_PLAF7 Falcipain-3 (Gene Name=FP3)

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