Structure of PDB 3mau Chain A Binding Site BS02

Receptor Information
>3mau Chain A (length=452) Species: 2734 (Symbiobacterium thermophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKPYRDRFPSHARLPRAGLPRAEILAEIAAMGAAESPAWRDGYASGAVYH
GDEHHIAFLNEVYALQSQSNPLHPDLWPSTAKFEAEVVAMTAHMLGGDAA
GGTVCGTVTSGGTESLLLAMKTYRDWARATKGITAPEAVVPVSAHAAFDK
AAQYFGIKLVRTPLDADYRADVAAMREAITPNTVVVAGSAPGYPHGVVDP
IPEIAALAAEHGIGCHVDACLGGFILPWAERLGYPVPPFDFRLEGVTSVS
ADTHAYGYGAKGTSVILYRRPDLLHYQYFIAADWPGGLYFSPTFAGSRPG
ALSATAWAAMLSLGEEGYLDATRRILQAADRLKAGVRAIPSLKILGDPLW
VIAVASDELNIYQVMEEMAGRGWRLNGLHRPPAFHVALTLRHTEPGVVDR
FLADLQDAVAQVRAHPEKATGMAPVYGMAAAAPPELVRQVLTGFIDLLYE
VH
Ligand information
Ligand IDEXT
InChIInChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+
InChIKeyAKRAFIXJWODRLT-VZUCSPMQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O
FormulaC10 H16 N2 O9 P2
Name{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000058638428
PDB chain3mau Chain B Residue 514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mau Structure and Function of Sphingosine-1-Phosphate Lyase, a Key Enzyme of Sphingolipid Metabolism.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L128 H129 S353
Binding residue
(residue number reindexed from 1)		L72 H73 S297
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.2.27: sphinganine-1-phosphate aldolase.
Gene Ontology
Molecular Function
GO:0004058 aromatic-L-amino-acid decarboxylase activity
GO:0008117 sphinganine-1-phosphate aldolase activity
GO:0016829 lyase activity
GO:0016830 carbon-carbon lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
Biological Process
GO:0019752 carboxylic acid metabolic process
GO:0030149 sphingolipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mau, PDBe:3mau, PDBj:3mau
PDBsum3mau
PubMed20696404
UniProtQ67PY4

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