Structure of PDB 4tsp Chain B Binding Site BS01

Receptor Information
>4tsp Chain B (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 chain4tsp Chain B Residue 202 [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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PDB4tsp Structural basis for self-assembly of a cytolytic pore lined by protein and lipid
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S54 A83 T84 G85 P107 Y108 Y113 Y133 Y137
Binding residue
(residue number reindexed from 1)		S52 A81 T82 G83 P105 Y106 Y111 Y131 Y135
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:4tsp, PDBe:4tsp, PDBj:4tsp
PDBsum4tsp
PubMed25716479
UniProtB9W5G6|ACTPC_ACTFR DELTA-actitoxin-Afr1a

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