Structure of PDB 3rga Chain A Binding Site BS02

Receptor Information
>3rga Chain A (length=281) Species: 324833 (Streptomyces lasalocidi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMPAETVRKEVALEYCRRVNAGELEGVLQLFAPDARLVDPLGTEPVVGRA
ALAARLAPALRGAVHEEPGRPYAAHDGTSVVLPATVTVGAPGAPPQRRGR
TRVMGVIEVGEDGLIREMRVMWGVTDSSWTARPAPDEERRKELAREHCLR
INDGDVDGLLKLYSPRIRFEDPVGSWTRTGLEALRAHATMAVGSNVRETA
GLTVAGQDGRHAAVTVSATMDYLPSGPLLARHHLMTLPAPADPHRALIGI
EYVMVIGVDADGLIDEMRAYWGATDVSLLDP
Ligand information
Ligand IDILD
InChIInChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24-18(4)17-29(9-3,36-24)23-15-16-28(8-2,35-23)20(6)31/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,25+,28+,29-/m0/s1
InChIKeySYWOXCFBKCIFEM-VTYWIBJUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](CC)(O2)[CH](C)O)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0CCC(C1C(CC(O1)(CC)C2CCC(O2)(CC)C(C)O)C)C(=O)N3C(C(OC3=O)c4ccccc4)C
OpenEye OEToolkits 1.7.0CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@](O2)(CC)[C@H](C)O)C)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C
CACTVS 3.370CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2)[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4
ACDLabs 12.01O=C2OC(c1ccccc1)C(N2C(=O)C(C4OC(C3OC(CC3)(C(O)C)CC)(CC)CC4C)CC)C
FormulaC29 H43 N O6
Name(4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
ChEMBL
DrugBank
ZINCZINC000098209025
PDB chain3rga Chain A Residue 302 [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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PDB3rga Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesis
Resolution1.59 Å
Binding residue
(original residue number in PDB)		D170 W175 R177 H186 M189 A190 E197 M219 L228 H231 L233 Y251 W270
Binding residue
(residue number reindexed from 1)		D171 W176 R178 H187 M190 A191 E198 M220 L229 H232 L234 Y252 W271
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y14 D38 R101 G104
Catalytic site (residue number reindexed from 1) Y15 D39 R102 G105
Enzyme Commision number 5.5.1.-
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3rga, PDBe:3rga, PDBj:3rga
PDBsum3rga
PubMed22388816
UniProtB6ZK72|LSD19_STRLS Epoxide hydrolase LasB (Gene Name=lsd19)

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