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- BIRD-PRD_000196: EPILANCIN 15X -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000196
StatusStatus: REF ONLY
NameEPILANCIN 15X

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BIRD information

TypePolypeptide / Lantibiotic
Details
  • EPILANCIN 15X IS A LINEAR TYPE A LANTIBIOTIC, A CLASS OF ANTIBIOTICS CHARACTERIZED BY THIOESTER AMINO ACIDS LANTHIONINE AND/OR METHYLLANTHIONINE. HERE, EPILANCIN 15X IS REPRESENTED BY THE SEQUENCE (SEQRES)
  • Epilancin 15X is a tricyclic peptide. thioether bonds with cysteine result in three rings along the peptide chain. Post Translational maturation of lantibiotics involves the enzymic conversion of Thr and Ser into dehydrated amino acids and the formation of thioether bonds with cysteine. This is followed by membrane translocation and cleavage of the modified precursor.
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • EPILANCIN (PDB)
  • Epilancin 15X (SciFinder)
  • L-Lysine, 2-hydroxypropanoyl-L-alanyl-2,3-didehydroalanyl-L-isoleucyl-L-valyl-L-lysyl-(2Z)-2-amino-2-butenoyl-(2Z)-2-amino-2-butenoyl-L-isoleucyl-L-lysyl-L-alanyl-D-cysteinyl-L-lysyl-L-lysyl-L-leucyl-L-cysteinyl-L-arginylglycyl-L-phenylalanyl-(2S,3S)-2-amino-3-mercaptobutanoyl-L-leucyl-(2S,3S)-2-amino-3-mercaptobutanoyl-L-cysteinylglycyl-L-cysteinyl-L-histidyl-L-phenylalanyl-(2Z)-2-amino-2-butenoylglycyl-L-lysyl-,cyclic (12->16),(20->23),(22->25)-tris(thioether) (9CI) (SciFinder)
  • L-Lysine, N-(2-hydroxy-1-oxopropyl)-L-alanyl-2,3-didehydroalanyl-L-isoleucyl-L-valyl-L-lysyl-(2Z)-2-amino-2-butenoyl-(2Z)-2-amino-2-butenoyl-L-isoleucyl-L-lysyl-L-alanyl-D-cysteinyl-L-lysyl-L-lysyl-L-leucyl-L-cysteinyl-L-arginylglycyl-L-phenylalanyl-(2S,3S)-2-amino-3-mercaptobutanoyl-L-leucyl-(2S,3S)-2-amino-3-mercaptobutanoyl-L-cysteinylglycyl-L-cysteinyl-L-histidyl-L-phenylalanyl-(2Z)-2-amino-2-butenoylglycyl-L-lysyl-,cyclic (11->15),(19->22),(21->24)-tris(thioether) (SciFinder)
  • WO2005023852 (SciFinder)
Annotation
  • Function: lantibiotic / Info source: UniProt
Source
External info
FamilyLantibiotic

ACTAGARDINE / Cinnamycin / EPILANCIN 15X ...ACTAGARDINE / Cinnamycin / EPILANCIN 15X / BIRD: PRD_000197 / BETA LICHENICIDIN PREPEPTIDE / Mersacidin / Nisin A

Related structures
  • cysteinyl-(alpha-aminobutyryl)-phenylalanyl-(alpha-aminobutyryl)-leucyl-prolyl-glycyl-glycyl-glycyl-glycyl-valyl-cysteinyl-(alpha-aminobutyryl)-leucyl-(alpha-aminobutyryl)-(dehydroalanyl)-glutamyl-cysteinyl-isoleucine 2-sulfanylethenylamide methanol solvate hydrate, Mersacidin methanol solvate hydrate, seqres C9 CYS*!,GLY!-LEU-PRO-GLY-GLY-GLY-GLY-VAL-, C6 ALA!,CYS*!-LEU-CYS*-ALA*-GLU-, C2 CYS*-GLY!, A3 GLY!-PHE-GLY!, A2 ALA!-ILE, A2 CYS*!-CYS*! / CCDC: WOPCAF / Reference

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Chemical information

Composition
Formula: C145H241N41O33S3 / Formula weight: 3182.915
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370CC[CH](C)[CH](NC(=O)C(=C)NC(=O)[CH](C)NC(=O)[CH](C)O)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)NC(=CC)C(=O)NC(=CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(=O)N[CH]1CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](Cc2ccccc2)C(=O)N[CH]3[CH](C)SC[CH]4NC(=O)[CH](NC(=O)[CH](CC(C)C)NC3=O)[CH](C)SC[CH](NC(=O)CNC4=O)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N[CH](Cc6ccccc6)C(=O)NC(=CC)C(=O)NCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC3C(SCC4C(=O)NCC(=O)NC(CSC(C(C(=O)N4)NC(=O)C(NC3=O)CC(C)C)C)C(=O)NC(Cc5c[nH]c[nH+]5)C(=O)NC(Cc6ccccc6)C(=O)NC(=CC)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)NC(=O)C(=CC)NC(=O)C(=CC)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N\C(=C/C)C(=O)N\C(=C/C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC1=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@@H](C)SC[C@@H]4NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC3=O)[C@@H](C)SC[C@H](NC(=O)CNC4=O)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N\C(=C/C)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]3C(SC[C@H]4C(=O)NCC(=O)N[C@@H](CSC([C@H](C(=O)N4)NC(=O)[C@@H](NC3=O)CC(C)C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N/C(=C\C)/C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)/C(=C/C)/NC(=O)/C(=C/C)/NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C)O

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InChI

InChI 1.03InChI=1S/C145H233N41O33S3/c1-20-79(12)113(184-125(199)92(24-5)167-124(198)91(23-4)168-128(202)98(52-35-41-59-150)172-139(213)112(78(10)11)182-141(215)114(80(13)21-2)183-119(193)83(16)160-117(191)81(14)161-120(194)84(17)187)140(214)173-95(49-32-38-56-147)126(200)162-82(15)118(192)179-105-71-220-72-106(180-131(205)100(62-76(6)7)175-130(204)97(51-34-40-58-149)170-129(203)96(171-136(105)210)50-33-39-57-148)137(211)169-93(54-43-61-155-145(152)153)122(196)157-69-110(189)164-102(64-87-44-27-25-28-45-87)135(209)186-115-85(18)221-73-107-123(197)158-70-111(190)165-108(74-222-86(19)116(143(217)181-107)185-134(208)101(63-77(8)9)178-142(115)216)138(212)177-104(66-89-67-154-75-159-89)133(207)176-103(65-88-46-29-26-30-47-88)132(206)166-90(22-3)121(195)156-68-109(188)163-94(48-31-37-55-146)127(201)174-99(144(218)219)53-36-42-60-151/h22-30,44-47,67,75-82,84-86,93-108,112-116,187H,16,20-21,31-43,48-66,68-74,146-151H2,1-15,17-19H3,(H,154,159)(H,156,195)(H,157,196)(H,158,197)(H,160,191)(H,161,194)(H,162,200)(H,163,188)(H,164,189)(H,165,190)(H,166,206)(H,167,198)(H,168,202)(H,169,211)(H,170,203)(H,171,210)(H,172,213)(H,173,214)(H,174,201)(H,175,204)(H,176,207)(H,177,212)(H,178,216)(H,179,192)(H,180,205)(H,181,217)(H,182,215)(H,183,193)(H,184,199)(H,185,208)(H,186,209)(H,218,219)(H4,152,153,155)/p+8/b90-22-,91-23-,92-24-/t79-,80-,81-,82-,84-,85+,86+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,112-,113-,114-,115+,116+/m0/s1

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InChIKey

InChI 1.03NUJCEAGNKAOTSZ-RXWSLEEHSA-V

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(5S)-5-[[(2S)-6-azaniumyl-2-[2-[[(Z)-2-[[(2S)-2-[[(2S)-2-[[(1R,7R,11S,14S,17S)-17-[[(2S)-2-[2-[[(2S)-2-[[(3R,6S,9S,12S,15S)-15-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S,3S)-2-[[(Z)-2-[[(Z)-2-[[(2S)-6-azaniumyl-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[2-[[(2S)-2-[[(2S)-2-oxidanylpropanoyl]amino]propanoyl]amino]prop-2-enoylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-9,12-bis(4-azaniumylbutyl)-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-5-[[azaniumylidene(azanyl)methyl]amino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-10,18-dimethyl-14-(2-methylpropyl)-2,5,13,16,22-pentakis(oxidanylidene)-9,19-dithia-3,6,12,15,21-pentazabicyclo[9.9.2]docosan-7-yl]carbonylamino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]but-2-enoyl]amino]ethanoylamino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium #

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PDB entries

Showing all 1 items

PDB-1w9n:
Isolation and characterization of epilancin 15X, a novel antibiotic from a clinical strain of Staphylococcus epidermidis

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