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- BIRD-PRD_000198: BETA LICHENICIDIN PREPEPTIDE -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000198
StatusStatus: REF ONLY
NameBETA LICHENICIDIN PREPEPTIDE

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BIRD information

TypePolypeptide / Antibiotic
Details
  • LICHENICIDIN VK21 A2 IS A LANTIBIOTIC. THE LANTIBIOTICS ARE ARE CHARACTERIZED BY THIOESTER AMINO ACIDS LANTHIONINE AND/OR METHYLLANTHIONINE. HERE, LICHENICIDIN VK21 IS REPRESENTED BY THE SEQUENCE (SEQRES)
  • LICHENICIDIN VK21 IS A TETRACYCLIC PEPTIDE. 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. THIOETHER BONDS WITH CYSTEINE RESULT IN FOUR RINGS. THIS IS FOLLOWED BY MEMBRANE TRANSLOCATION AND CLEAVAGE OF THE MODIFIED PRECURSOR.
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Structure: component beta of 2 component lantibiotic lichenicidin / Info source: PubMed: 20578714
Source
FamilyLantibioticLantibiotics

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: C133H200N36O37S4 / Formula weight: 3023.49
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)[CH]1CSC[CH](NC(=O)C(NC(=O)C(NC(=O)[CH](C)NC(=O)[CH]2CCCN2C(=O)C(NC(=O)C(=O)CC)=CC)=CC)=CC)C(=O)NC(=C)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH]([CH](C)O)C(=O)N1)C(=O)NC(=CC)C(=O)N[CH](C)C(=O)NCC(=O)N[CH](C(C)C)C(=O)NC(=CC)C(=O)N[CH](C(C)C)C(=O)N[CH]5CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](C)NC5=O)C(=O)N6CCC[CH]6C(=O)N[CH]7[CH](C)SC[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(NC7=O)=CC)C(=O)N[CH]8[CH](C)SC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC8=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(=CC)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(=CC)C(=O)NC(C(C)C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C)CO)CC(C)C)C(=O)N2CCCC2C(=O)NC3C(SCC(NC(=O)C(NC(=O)C(=CC)NC3=O)CCCC[NH3+])C(=O)NC4C(SCC(NC(=O)C(NC(=O)C(NC4=O)CO)CCCNC(=[NH2+])N)C(=O)O)C)C)NC(=O)C5CSCC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)N5)C(C)O)Cc6c[nH]c7c6cccc7)NC(=O)C(=CC)NC(=O)C(=CC)NC(=O)C(C)NC(=O)C8CCCN8C(=O)C(=CC)NC(=O)C(=O)CC

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)C(/NC(=O)C(/NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(/NC(=O)C(=O)CC)=C/C)=C/C)=C/C)C(=O)NC(=C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N\C(=C/C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]5CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC5=O)C(=O)N6CCC[C@H]6C(=O)N[C@@H]7[C@@H](C)SC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(/NC7=O)=C/C)C(=O)N[C@@H]8[C@@H](C)SC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC8=O)C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N/C(=C\C)/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N/C(=C\C)/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)CO)CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3C(SC[C@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC3=O)CCCC[NH3+])C(=O)N[C@@H]4C(SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CO)CCCNC(=[NH2+])N)C(=O)O)C)C)NC(=O)[C@@H]5CSC[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)[C@@H](C)O)Cc6c[nH]c7c6cccc7)NC(=O)/C(=C/C)/NC(=O)/C(=C/C)/NC(=O)[C@H](C)NC(=O)[C@@H]8CCCN8C(=O)/C(=C/C)/NC(=O)C(=O)CC

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InChI

InChI 1.03InChI=1S/C133H198N36O37S4/c1-23-63(15)98(164-119(192)88-56-207-54-86(117(190)141-65(17)104(177)152-83(114(187)165-99(68(20)172)127(200)159-88)49-71-50-138-79-39-32-31-38-72(71)79)156-109(182)75(26-4)145-107(180)74(25-3)144-103(176)67(19)143-121(194)92-42-36-46-168(92)130(203)78(29-7)149-123(196)94(173)30-8)126(199)147-73(24-2)106(179)140-64(16)102(175)139-51-95(174)162-96(61(11)12)124(197)146-77(28-6)110(183)163-97(62(13)14)125(198)158-87-55-208-57-90(160-113(186)82(48-60(9)10)153-116(189)84(52-170)154-105(178)66(18)142-118(87)191)131(204)169-47-37-43-93(169)122(195)167-101-70(22)209-58-89(157-111(184)80(40-33-34-44-134)150-108(181)76(27-5)148-128(101)201)120(193)166-100-69(21)210-59-91(132(205)206)161-112(185)81(41-35-45-137-133(135)136)151-115(188)85(53-171)155-129(100)202/h24-29,31-32,38-39,50,60-64,66-70,80-93,96-101,138,170-172H,17,23,30,33-37,40-49,51-59,134H2,1-16,18-22H3,(H,139,175)(H,140,179)(H,141,190)(H,142,191)(H,143,194)(H,144,176)(H,145,180)(H,146,197)(H,147,199)(H,148,201)(H,149,196)(H,150,181)(H,151,188)(H,152,177)(H,153,189)(H,154,178)(H,155,202)(H,156,182)(H,157,184)(H,158,198)(H,159,200)(H,160,186)(H,161,185)(H,162,174)(H,163,183)(H,164,192)(H,165,187)(H,166,193)(H,167,195)(H,205,206)(H4,135,136,137)/p+2/b73-24-,74-25-,75-26-,76-27-,77-28-,78-29-/t63-,64-,66-,67-,68+,69+,70+,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,93-,96-,97-,98-,99-,100+,101+/m0/s1

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InChIKey

InChI 1.03QWPCKGOSWUKSIQ-ADMANRAYSA-P

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[[3-[(3R,6S,9S,12S)-12-[[(3R,6S,9Z,12S)-6-(4-azaniumylbutyl)-9-ethylidene-12-[[(2S)-1-[[(3R,6S,9S,12S,15S)-9-(hydroxymethyl)-15-[[(2S)-2-[[(Z)-2-[[(2S)-2-[2-[[(2S)-2-[[(Z)-2-[[(2S,3S)-2-[[(3R,6S,9S,15S)-9-(1H-indol-3-ylmethyl)-12-methylidene-6-[(1R)-1-oxidanylethyl]-5,8,11,14-tetrakis(oxidanylidene)-15-[[(Z)-2-[[(Z)-2-[[(2S)-2-[[(2S)-1-[(Z)-2-(2-oxidanylidenebutanoylamino)but-2-enoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-3-methyl-pentanoyl]amino]but-2-enoyl]amino]propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]but-2-enoyl]amino]-3-methyl-butanoyl]amino]-12-methyl-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-13-methyl-5,8,11-tris(oxidanylidene)-1-thia-4,7,10-triazacyclotridec-3-yl]carbonylamino]-3-carboxy-9-(hydroxymethyl)-13-methyl-5,8,11-tris(oxidanylidene)-1-thia-4,7,10-triazacyclotridec-6-yl]propylamino]-azanyl-methylidene]azanium #

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PDB entries

Showing all 1 items

PDB-2kto:
Spatial structure of Lch-beta peptide from two-component lantibiotic Lichenicidin VK21

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