Structure of PDB 2rkn Chain A Binding Site BS03

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 101 [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)		N13 K16 F40 L43 F55 P75
Binding residue
(residue number reindexed from 1)		N13 K16 F40 L43 F55 P75
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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