Structure of PDB 3vzb Chain B Binding Site BS01

Receptor Information
>3vzb Chain B (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERR
NHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCS
LPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHT
ASGLRLFSVLSLAWGFIADVDLESEKYRGEMRFTLGTFLRLAALRTYRGR
LAYLPVGRVQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSE
MFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVY
VPVVAFRLEPKGVFAVDGELMVSEAVQGQVHPNYFWMVS
Ligand information
Ligand IDSQS
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKeyWWUZIQQURGPMPG-KRWOKUGFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(CO)N)O
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO
ACDLabs 12.01OCC(N)C(O)/C=C/CCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
FormulaC18 H37 N O2
Name(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol;
D-Sphingosine
ChEMBLCHEMBL67166
DrugBankDB03203
ZINCZINC000008195650
PDB chain3vzb Chain B Residue 401 [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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PDB3vzb Molecular basis of sphingosine kinase 1 substrate recognition and catalysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I174 D178 M272
Binding residue
(residue number reindexed from 1)		I167 D171 M251
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.7.1.91: sphingosine kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0001727 lipid kinase activity
GO:0003677 DNA binding
GO:0005515 protein binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0008289 lipid binding
GO:0008481 sphingosine kinase activity
GO:0016301 kinase activity
GO:0016407 acetyltransferase activity
GO:0017050 D-erythro-sphingosine kinase activity
GO:0038036 sphingosine-1-phosphate receptor activity
GO:0051721 protein phosphatase 2A binding
Biological Process
GO:0001568 blood vessel development
GO:0003376 sphingosine-1-phosphate receptor signaling pathway
GO:0006473 protein acetylation
GO:0006629 lipid metabolic process
GO:0006670 sphingosine metabolic process
GO:0006954 inflammatory response
GO:0007420 brain development
GO:0008283 cell population proliferation
GO:0008284 positive regulation of cell population proliferation
GO:0010800 positive regulation of peptidyl-threonine phosphorylation
GO:0010803 regulation of tumor necrosis factor-mediated signaling pathway
GO:0016310 phosphorylation
GO:0019722 calcium-mediated signaling
GO:0030100 regulation of endocytosis
GO:0030148 sphingolipid biosynthetic process
GO:0030307 positive regulation of cell growth
GO:0030335 positive regulation of cell migration
GO:0031398 positive regulation of protein ubiquitination
GO:0032651 regulation of interleukin-1 beta production
GO:0032740 positive regulation of interleukin-17 production
GO:0034612 response to tumor necrosis factor
GO:0035556 intracellular signal transduction
GO:0035924 cellular response to vascular endothelial growth factor stimulus
GO:0043066 negative regulation of apoptotic process
GO:0045766 positive regulation of angiogenesis
GO:0045840 positive regulation of mitotic nuclear division
GO:0045931 positive regulation of mitotic cell cycle
GO:0045987 positive regulation of smooth muscle contraction
GO:0046512 sphingosine biosynthetic process
GO:0046521 sphingoid catabolic process
GO:0048146 positive regulation of fibroblast proliferation
GO:0050764 regulation of phagocytosis
GO:0051092 positive regulation of NF-kappaB transcription factor activity
GO:0070301 cellular response to hydrogen peroxide
GO:0071363 cellular response to growth factor stimulus
GO:0071897 DNA biosynthetic process
GO:0090520 sphingolipid mediated signaling pathway
GO:0150077 regulation of neuroinflammatory response
GO:1900060 negative regulation of ceramide biosynthetic process
GO:1900745 positive regulation of p38MAPK cascade
GO:1901224 positive regulation of non-canonical NF-kappaB signal transduction
GO:1903978 regulation of microglial cell activation
GO:1905364 regulation of endosomal vesicle fusion
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005905 clathrin-coated pit
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0030139 endocytic vesicle
GO:0031901 early endosome membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0045202 synapse
GO:0098793 presynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vzb, PDBe:3vzb, PDBj:3vzb
PDBsum3vzb
PubMed23602659
UniProtQ9NYA1|SPHK1_HUMAN Sphingosine kinase 1 (Gene Name=SPHK1)

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