Structure of PDB 3s3q Chain A Binding Site BS01

Receptor Information
>3s3q Chain A (length=254) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEIPSSFDSRKKWPRCKSIATIRDQSRCGSCWAFGAVEAMSDRSCIQSGG
KQNVELSAVDLLSCCESCGLGCEGGILGPAWDYWVKEGIVTGSSKENHAG
CEPYPFPKCEHHTKGKYPPCGSKIYKTPRCKQTCQKKYKTPYTQDKHRGK
SSYNVKNDEKAIQKEIMKYGPVEAGFTVYEDFLNYKSGIYKHITGETLGG
HAIRIIGWGVENKAPYWLIANSWNEDWGENGYFRIVRGRDECSIESEVTA
GRIN
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 chain3s3q Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3s3q Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q94 G98 C100 W101 E142 G143 G144 L146 I193 V247 G269 H270 W292
Binding residue
(residue number reindexed from 1)		Q25 G29 C31 W32 E73 G74 G75 L77 I124 V178 G200 H201 W223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.77,IC50=1.71nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q94 C100 H270 N290
Catalytic site (residue number reindexed from 1) Q25 C31 H201 N221
Enzyme Commision number 3.4.22.1: cathepsin B.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3s3q, PDBe:3s3q, PDBj:3s3q
PDBsum3s3q
PubMed21832058
UniProtQ8MNY2

[Back to BioLiP]