Structure of PDB 2rkn Chain A Binding Site BS04

Receptor Information
>2rkn Chain A (length=77) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIDLCGMSQDELNECKPAVSKENPTSPSQPCCTALQHADFACLCGYKNSP
WLGSFGVDPELASALPKQCGLANAPTC
Ligand information
Ligand IDLP3
InChIInChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1
InChIKeyIHNKQIMGVNPMTC-RUZDIDTESA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O
ACDLabs 10.04O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
FormulaC26 H55 N O7 P
Name(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
ChEMBL
DrugBank
ZINCZINC000032822175
PDB chain2rkn Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rkn The structure of "defective in induced resistance" protein of Arabidopsis thaliana, DIR1, reveals a new type of lipid transfer protein.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q9 K47 W51 P59 A62 S63 C77
Binding residue
(residue number reindexed from 1)		Q9 K47 W51 P59 A62 S63 C77
Annotation score1
Binding affinityMOAD: Kd=0.06uM
PDBbind-CN: -logKd/Ki=7.22,Kd=0.06uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0008289 lipid binding
GO:0046872 metal ion binding
Biological Process
GO:0006869 lipid transport
GO:0006952 defense response
GO:0009627 systemic acquired resistance
GO:0009862 systemic acquired resistance, salicylic acid mediated signaling pathway
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0009506 plasmodesma
GO:0048046 apoplast
GO:0070161 anchoring junction
GO:0099503 secretory vesicle

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2rkn, PDBe:2rkn, PDBj:2rkn
PDBsum2rkn
PubMed18552128
UniProtQ8W453|DIRL1_ARATH Putative lipid-transfer protein DIR1 (Gene Name=DIR1)

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