Structure of PDB 4tsy Chain B Binding Site BS03

Receptor Information
>4tsy Chain B (length=176) Species: 396334 (Actinia fragacea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYFR
SGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAVL
FSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSRG
LGYGLKSRGFMNSSGHAILEIHVTKA
Ligand information
Ligand IDHXJ
InChIInChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1
InChIKeyXVUOEYGVFVFEDQ-FGXJKGHSSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O
CACTVS 3.385CCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
ACDLabs 12.01O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.9.2CCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O
CACTVS 3.385CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
FormulaC21 H44 N2 O6 P
Name2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
ChEMBL
DrugBank
ZINCZINC000029413036
PDB chain4tsy Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tsy Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Resolution3.14 Å
Binding residue
(original residue number in PDB)		W112 Y113 W116 Y137 P142
Binding residue
(residue number reindexed from 1)		W109 Y110 W113 Y134 P139
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0015267 channel activity
GO:0042802 identical protein binding
GO:0090729 toxin activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006812 monoatomic cation transport
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
GO:0046931 pore complex assembly
GO:0051715 cytolysis in another organism
GO:0055085 transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0042151 nematocyst
GO:0044218 other organism cell membrane
GO:0046930 pore complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tsy, PDBe:4tsy, PDBj:4tsy
PDBsum4tsy
PubMed25716479
UniProtB9W5G6|ACTPC_ACTFR DELTA-actitoxin-Afr1a

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