Structure of PDB 4cqk Chain H Binding Site BS01

Receptor Information
>4cqk Chain H (length=47) Species: 4087 (Nicotiana alata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RECKTESNTFPGICITKPPCRKACISEKFTDGHCSKILRRCLCTKPC
Ligand information
Ligand IDPIO
InChIInChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyXLNCEHRXXWQMPK-MJUMVPIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
ACDLabs 12.01O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
FormulaC25 H49 O19 P3
Name[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate;
dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate
ChEMBL
DrugBank
ZINCZINC000097972490
PDB chain4cqk Chain H Residue 1048 [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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PDB4cqk Phosphoinositide-Mediated Oligomerization of a Defensin Induces Cell Lysis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)
K4 H33 S35 K36 I37 L38 R40
Binding residue
(residue number reindexed from 1)
K4 H33 S35 K36 I37 L38 R40
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006952 defense response

View graph for
Biological Process
External links
PDB RCSB:4cqk, PDBe:4cqk, PDBj:4cqk
PDBsum4cqk
PubMed24692446
UniProtQ8GTM0|DEF_NICAL Flower-specific defensin (Gene Name=D1)

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