Structure of PDB 4tsy Chain A Binding Site BS03

Receptor Information
>4tsy Chain A (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 201 [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)		R31 S166 S167 G168
Binding residue
(residue number reindexed from 1)		R28 S163 S164 G165
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

View graph for
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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