Structure of PDB 5tix Chain B Binding Site BS01

Receptor Information
>5tix Chain B (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 IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain5tix Chain B Residue 301 [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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PDB5tix Structural and enzymatic insights into species-specific resistance to schistosome parasite drug therapy.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		R32 G34 T35 N36 S37 R124 S132 L212 C235 N237 S238 H239
Binding residue
(residue number reindexed from 1)		R12 G14 T15 N16 S17 R104 S112 L192 C215 N217 S218 H219
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5tix, PDBe:5tix, PDBj:5tix
PDBsum5tix
PubMed28536265
UniProtA0A094ZWQ2

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