Structure of PDB 4k85 Chain D Binding Site BS01

Receptor Information
>4k85 Chain D (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNLKVVLVSFKQCLDEKEEVLLDPYIASWKGLVRFLNSLGTIFSFISKDV
VSKLRIMERLRGGPQSEHYRSLQAMVAHELSNRLVDLERRSHHPESGCRT
VLRLHRALHWLQLFLEGLRTSPEDARTSALCADSYNASLAAYHPWVVRRA
VTVAFCTLPTREVFLEAMNVGPPEQAVQMLGEALPFIQRVYNVSQKLYAE
HSLLDLP
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 chain4k85 Chain C 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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PDB4k85 Non-vesicular trafficking by a ceramide-1-phosphate transfer protein regulates eicosanoids.
Resolution1.901 Å
Binding residue
(original residue number in PDB)		F50 A157
Binding residue
(residue number reindexed from 1)		F43 A150
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4k85, PDBe:4k85, PDBj:4k85
PDBsum4k85
PubMed23863933
UniProtQ5TA50|CPTP_HUMAN Ceramide-1-phosphate transfer protein (Gene Name=CPTP)

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