Structure of PDB 3qsd Chain A Binding Site BS01

Receptor Information
>3qsd Chain A (length=253) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPSSFDSRKKWPRCKSIATIRDQSRCGSCWAFGAVEAMSDRSCIQSGGK
QNVELSAVDLLSCCESCGLGCEGGILGPAWDYWVKEGIVTGSSKENHAGC
EPYPFPKCEHHTKGKYPPCGSKIYKTPRCKQTCQKKYKTPYTQDKHRGKS
SYNVKNDEKAIQKEIMKYGPVEAGFTVYEDFLNYKSGIYKHITGETLGGH
AIRIIGWGVENKAPYWLIANSWNEDWGENGYFRIVRGRDECSIESEVTAG
RIN
Ligand information
Ligand ID074
InChIInChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKeyUDNIFTKCMDIXFC-ABHRYQDASA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
ACDLabs 12.01O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
OpenEye OEToolkits 1.7.0CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O
CACTVS 3.370CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.7.0CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
FormulaC18 H31 N3 O6
Name[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE;
CA-074;
[N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]
ChEMBL
DrugBankDB02855
ZINCZINC000015894720
PDB chain3qsd Chain A Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qsd Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		Q94 G98 C100 W101 G143 G144 L146 H180 H181 G269 H270 W292
Binding residue
(residue number reindexed from 1)		Q24 G28 C30 W31 G73 G74 L76 H110 H111 G199 H200 W222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.19,IC50=63.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q94 C100 H270 N290
Catalytic site (residue number reindexed from 1) Q24 C30 H200 N220
Enzyme Commision number 3.4.22.1: cathepsin B.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3qsd, PDBe:3qsd, PDBj:3qsd
PDBsum3qsd
PubMed21832058
UniProtQ8MNY2

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