Structure of PDB 6uuy Chain A Binding Site BS02

Receptor Information
>6uuy Chain A (length=246) Species: 6185 (Schistosoma haematobium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIQVIGAGLPRTGTNSMKKALEIIYSKPCYHMYEIIFKKQSDISIWQQL
IDETHKTTSDKRKIYNGLNELLNGYIATTDLPSCSFYKELMTMYPNAKVL
LTIRDKYDWLYSLRKVVLPKSTDPWKLKIEEGDQVLGIDSNFYKMSEDSL
KFAFQKNHINLDDDEILLECYDEYNRLVQEIVPPERLLIHHLGDGWESLC
QFLNVDIPNGISYPCANSHHQMTQLTEQLIKHKSLDDIIHMFPGLI
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 chain6uuy 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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PDB6uuy Molecular basis for hycanthone drug action in schistosome parasites.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		M53 D100 V137 D153 F162 Y163 S166 E167
Binding residue
(residue number reindexed from 1)		M33 D80 V117 D133 F142 Y143 S146 E147
Annotation score1
Binding affinityMOAD: Kd=2.5uM
Enzymatic activity
Enzyme Commision number 2.8.2.-
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6uuy, PDBe:6uuy, PDBj:6uuy
PDBsum6uuy
PubMed32027942
UniProtA0A094ZWQ2

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