Structure of PDB 4k80 Chain A Binding Site BS01

Receptor Information
>4k80 Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGFNLKVVLVSFKQCLDEKEEVLLDPYIASWKGLVRFLNSLGTIFSFISK
DVVSKLRIMERLRGGPQSEHYRSLQAMVAHELSNRLVDLERRSHHPESGC
RTVLRLHRALHWLQLFLEGLRTSPEDARTSALCADSYNASLAAYHPWVVR
RAVTVAFCTLPTREVFLEAMNVGPPEQAVQMLGEALPFIQRVYNVSQKLY
AEHSLLDLP
Ligand information
Ligand ID1PW
InChIInChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1
InChIKeyHWPZKJVGDYNEAW-QUDYQQOWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(C)=O
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(C)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O
ACDLabs 12.01O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)C
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)C)O
FormulaC20 H40 N O6 P
Name(2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000056870937
PDB chain4k80 Chain A Residue 301 [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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PDB4k80 Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids.
Resolution2.051 Å
Binding residue
(original residue number in PDB)		L43 I53 D56 V57 K60 R106 R110 W117 F121 H150
Binding residue
(residue number reindexed from 1)		L38 I48 D51 V52 K55 R101 R105 W112 F116 H145
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005543 phospholipid binding
GO:0008289 lipid binding
GO:0120013 lipid transfer activity
GO:1902387 ceramide 1-phosphate binding
GO:1902388 ceramide 1-phosphate transfer activity
Biological Process
GO:0006869 lipid transport
GO:0010507 negative regulation of autophagy
GO:0032691 negative regulation of interleukin-1 beta production
GO:0035627 ceramide transport
GO:0046836 glycolipid transport
GO:0120009 intermembrane lipid transfer
GO:1900226 negative regulation of NLRP3 inflammasome complex assembly
GO:1902389 ceramide 1-phosphate transport
Cellular Component
GO:0005634 nucleus
GO:0005640 nuclear outer membrane
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0010008 endosome membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4k80, PDBe:4k80, PDBj:4k80
PDBsum4k80
PubMed23863933
UniProtQ5TA50|CPTP_HUMAN Ceramide-1-phosphate transfer protein (Gene Name=CPTP)

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