Structure of PDB 6uux Chain A Binding Site BS02

Receptor Information
>6uux Chain A (length=257) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMIESSTTIQVISAGLPRTGTKSLKNALEIIYHKPCYHMFEIIFNKQSD
IIKWQNLIHDSHMITTPLTTKTIAIYDKLKELLDGYIATTDLPTCGFYKD
LMNIYPNAKVLLTIRDKYDWLHSLRKVVLPKSNDPWKLKIEEGDKVLGLN
SDFYKLTEDSLKFAFQKDDLNFDDDQVLLECYDEYNRLVQETVPSDRLLV
LRLGDGWEPLCKFLNVEIPNGIDYPCVNSHHQMTQLTEQLIKYKSLDAII
HMFPDLI
Ligand information
Ligand IDQHM
InChIInChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
InChIKeyMFZWMTSUNYWVBU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO
ACDLabs 12.01N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
CACTVS 3.385CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12
FormulaC20 H24 N2 O2 S
Namehycanthone;
1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
ChEMBLCHEMBL22077
DrugBankDB14061
ZINCZINC000003830916
PDB chain6uux Chain A Residue 302 [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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PDB6uux Molecular basis for hycanthone drug action in schistosome parasites.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		M38 D91 L92 V128 D144 F153 T157 T237
Binding residue
(residue number reindexed from 1)		M40 D91 L92 V128 D144 F153 T157 T237
Annotation score1
Binding affinityMOAD: Kd=22uM
Enzymatic activity
Enzyme Commision number 2.8.2.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:6uux, PDBe:6uux, PDBj:6uux
PDBsum6uux
PubMed32027942
UniProtG4VLE5

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