Structure of PDB 4tsq Chain E Binding Site BS02

Receptor Information
>4tsq Chain E (length=178) Species: 396334 (Actinia fragacea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVAGAVIDGAGLGFDVLKTVLEALGNVKRKIAVGIDNESGKTWTAMNTY
FRSGTSDIVLPHKVAHGKALLYNGQKNRGPVATGVVGVIAYSMSDGNTLA
VLFSVPYDYNWYSNWWNVRVYKGQKRADQRMYEELYYHRSPFRGDNGWHS
RGLGYGLKSRGFMNSSGHAILEIHVTKA
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 chain4tsq Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tsq Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W112 Y113 W116 Y137 Y138
Binding residue
(residue number reindexed from 1)		W111 Y112 W115 Y136 Y137
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:4tsq, PDBe:4tsq, PDBj:4tsq
PDBsum4tsq
PubMed25716479
UniProtB9W5G6|ACTPC_ACTFR DELTA-actitoxin-Afr1a

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