Structure of PDB 4tso Chain A Binding Site BS03

Receptor Information
>4tso Chain A (length=177) Species: 396334 (Actinia fragacea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTYF
RSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLAV
LFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHSR
GLGYGLKSRGFMNSSGHAILEIHVTKA
Ligand information
Ligand IDHXG
InChIInChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1
InChIKeyDVZARZBAWHITHR-GOSISDBHSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
FormulaC20 H41 N O8 P
Name1,2-dihexanoyl-sn-glycero-3-phosphocholine;
(4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide
ChEMBL
DrugBank
ZINCZINC000013543441
PDB chain4tso Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tso Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R53 Y133 E134 Y138
Binding residue
(residue number reindexed from 1)		R51 Y131 E132 Y136
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tso, PDBe:4tso, PDBj:4tso
PDBsum4tso
PubMed25716479
UniProtB9W5G6|ACTPC_ACTFR DELTA-actitoxin-Afr1a

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