Structure of PDB 5eue Chain B Binding Site BS01

Receptor Information
>5eue Chain B (length=449) Species: 292459 (Symbiobacterium thermophilum IAM 14863) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRDRFPSHARLPRAGLPRAEILAEIAAMGAAESPAWRDGYASGAVYHGDE
HHIAFLNEVYALQSQSNPLHPDLWPSTAKFEAEVVAMTAHMLGGDAAGGT
VCGTVTSGGTESLLLAMKTYRDWARATKGITAPEAVVPVSAHAAFDKAAQ
YFGIKLVRTPLDADYRADVAAMREAITPNTVVVAGSAPGFPHGVVDPIPE
IAALAAEHGIGCHVDACLGGFILPWAERLGYPVPPFDFRLEGVTSVSADT
HKYGYGAKGTSVILYRRPDLLHYQYFIAADWPGGIYASPTFAGSRPGALS
ATAWAAMLSLGEEGYLDATRRILQAADRLKAGVRAIPSLKILGDPLWVIA
VASDELNIYQVMEEMAGRGWRLNGLHRPPAFHVALTLRHTEPGVVDRFLA
DLQDAVAQVRAHPEKATGMAPVYGMAAAAPPELVRQVSTGFIDLLYEVH
Ligand information
Ligand ID5S5
InChIInChI=1S/C23H27N3O3/c1-15-11-22(28-4)16(2)10-19(15)13-24-14-21(18-8-6-5-7-9-18)25-23(27)20-12-17(3)29-26-20/h5-12,21,24H,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1
InChIKeyJWARISOWNKYPRB-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNC[C@H](c2ccccc2)NC(=O)c3cc(on3)C
CACTVS 3.385COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNCC(c2ccccc2)NC(=O)c3cc(on3)C
CACTVS 3.385COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
FormulaC23 H27 N3 O3
Name~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
ChEMBLCHEMBL3798254
DrugBank
ZINCZINC000584905249
PDB chain5eue Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eue Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Resolution2.83 Å
Binding residue
(original residue number in PDB)		N432 V496 F500
Binding residue
(residue number reindexed from 1)		N373 V437 F441
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5eue, PDBe:5eue, PDBj:5eue
PDBsum5eue
PubMed27013389
UniProtQ67PY4

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