Structure of PDB 4nti Chain A Binding Site BS01

Receptor Information
>4nti Chain A (length=202) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EADKPLRKISAAFKKLAIIVNSPNPEVPVTQFSHACSLVSPLFGCLGIAF
KFAEMNYVAKVDDLVRASSSISTLVVMMDKDIEADCVRKAGSHTRNLLRV
KRGLDMVKVLFEQIIASEGDNSLKDPATKSYAQVFAPHHGWAIRKAVSLG
MYALPTRAHLLNMLKEDEAAAKIHMQSYVNSSAPLITYLDNLFLSKQLGI
DW
Ligand information
Ligand ID1PZ
InChIInChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1
InChIKeyKXEMZGPJXBKYJP-VARSQMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC
ACDLabs 12.01O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O
FormulaC30 H60 N O6 P
Name(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000040165309
PDB chain4nti Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nti Arabidopsis Accelerated Cell Death 11, ACD11, Is a Ceramide-1-Phosphate Transfer Protein and Intermediary Regulator of Phytoceramide Levels.
Resolution2.899 Å
Binding residue
(original residue number in PDB)		L46 F47 L50 F54 N60 Y61 K64 R99 R103 M110 V111 Y135 F139 H143
Binding residue
(residue number reindexed from 1)		L42 F43 L46 F50 N56 Y57 K60 R95 R99 M106 V107 Y131 F135 H139
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0120013 lipid transfer activity
GO:0140338 sphingomyelin transfer activity
Biological Process
GO:0006869 lipid transport
GO:0008219 cell death
GO:0009751 response to salicylic acid
GO:0015914 phospholipid transport
GO:0042742 defense response to bacterium
GO:0120009 intermembrane lipid transfer
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4nti, PDBe:4nti, PDBj:4nti
PDBsum4nti
PubMed24412362
UniProtO64587|ACD11_ARATH Accelerated cell death 11 (Gene Name=ACD11)

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