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- BIRD-PRD_000200: Nisin A -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000200
StatusStatus: REF ONLY
NameNisin A

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BIRD information

TypePolypeptide / Lantibiotic
Details
  • NISIN Z IS A LINEAR TYPE A LANTIBIOTIC, A CLASS OF ANTIBIOTICS CHARACTERIZED BY THIOETHER AMINO ACIDS LANTHIONINE AND/OR METHYLLANTHIONINE. HERE, NISIN Z IS REPRESENTED BY THE SEQUENCE (SEQRES)
  • Nisin Z is a heptacyclic peptide. Post Translational maturation of lantibiotics involves the enzymic conversion of Thr, and Ser into dehydrated AA and the formation of thioether bonds with cysteine. Thioether bonds with cysteine result in five cyclic structures along the peptide chain. This is followed by membrane translocation and cleavage of the modified precursor.
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • NISIN (PDB)
  • NSC112903 (PubChem)
  • Nisaplin (SciFinder)
  • Nisin (8CI) (SciFinder)
  • Nisin A (SciFinder)
  • Nisin(1-34) (SciFinder)
  • Nisitrol (SciFinder)
  • Novasin (SciFinder)
Annotation
  • Function: forms pores on bacterial membrane / Info source: Bactibase
  • Function: Depolarizes bacterial membrane, initiates pore formation / 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: C141H233N41O38S7 / Formula weight: 3335.066
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](N)C(=O)NC(=CC)C(=O)N[CH]1CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)C(=C)NC(=O)[CH](NC1=O)[CH](C)CC)C(=O)N[CH]2[CH](C)SC[CH](NC(=O)CNC(=O)[CH]3CCCN3C2=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH]4[CH](C)SC[CH](NC(=O)CNC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)CNC4=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CCSC)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH]5[CH](C)SC[CH]6NC(=O)[CH](NC(=O)[CH](C)NC5=O)[CH](C)SC[CH](NC(=O)[CH](CC(N)=O)NC6=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](Cc7c[nH]c[nH+]7)C(=O)N[CH](C(C)C)C(=O)NC(=C)C(=O)N[CH](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=CC)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCC[NH3+])C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(Cc7c[nH]c[nH+]7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCC[NH3+])C(=O)O)CC(=O)N)C)C)C)CC(C)C

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](N)C(=O)N\C(=C\C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]2[C@@H](C)SC[C@H](NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]4[C@@H](C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC4=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]5[C@@H](C)SC[C@@H]6NC(=O)[C@H](NC(=O)[C@H](C)NC5=O)[C@@H](C)SC[C@H](NC(=O)[C@H](CC(N)=O)NC6=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc7c[nH]c[nH+]7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@H]1C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CSC[C@H](C(=O)N1)NC(=O)/C(=C/C)/NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]2C(SC[C@H](NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]4C(SC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]5C(SC[C@H]6C(=O)N[C@H](C(=O)N[C@@H](CSC([C@H](C(=O)N6)NC(=O)[C@@H](NC5=O)C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc7c[nH]c[nH+]7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)CC(=O)N)C)C)C)CC(C)C

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InChI

InChI 1.03InChI=1S/C141H229N41O38S7/c1-24-67(11)103(147)133(211)159-79(27-4)116(194)171-91-57-223-58-92(172-121(199)86(48-65(7)8)166-113(191)72(16)155-136(214)105(68(12)25-2)177-130(91)208)131(209)181-110-77(21)227-60-93(157-102(188)55-150-132(210)97-38-34-44-182(97)140(110)218)126(204)161-81(36-29-32-42-143)118(196)179-107-74(18)224-59-94(158-101(187)54-149-115(193)82(39-45-221-22)162-120(198)85(47-64(5)6)165-111(189)70(14)153-100(186)53-151-134(107)212)127(205)167-88(50-98(145)184)122(200)163-83(40-46-222-23)117(195)160-80(35-28-31-41-142)119(197)180-108-75(19)226-62-96-128(206)168-89(51-99(146)185)123(201)173-95(61-225-76(20)109(139(217)174-96)178-114(192)73(17)156-138(108)216)129(207)170-90(56-183)125(203)176-106(69(13)26-3)137(215)169-87(49-78-52-148-63-152-78)124(202)175-104(66(9)10)135(213)154-71(15)112(190)164-84(141(219)220)37-30-33-43-144/h27,52,63-70,73-77,80-97,103-110,183H,15-16,24-26,28-51,53-62,142-144,147H2,1-14,17-23H3,(H2,145,184)(H2,146,185)(H,148,152)(H,149,193)(H,150,210)(H,151,212)(H,153,186)(H,154,213)(H,155,214)(H,156,216)(H,157,188)(H,158,187)(H,159,211)(H,160,195)(H,161,204)(H,162,198)(H,163,200)(H,164,190)(H,165,189)(H,166,191)(H,167,205)(H,168,206)(H,169,215)(H,170,207)(H,171,194)(H,172,199)(H,173,201)(H,174,217)(H,175,202)(H,176,203)(H,177,208)(H,178,192)(H,179,196)(H,180,197)(H,181,209)(H,219,220)/p+4/b79-27+/t67-,68-,69-,70-,73-,74+,75+,76+,77+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,103-,104-,105-,106-,107+,108+,109+,110+/m0/s1

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InChIKey

InChI 1.03PWFSAVZKCGCNRK-BPOGWINFSA-R

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(5S)-5-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1R,4S,7R,11S,14S,17S)-17-[[(2S)-6-azaniumyl-2-[[(2S)-2-[[(2S)-2-[[(3R,9S,12S,15S,21S)-21-[[(2S)-6-azaniumyl-2-[[(3S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-4-methyl-2,9,12-tris(oxidanylidene)-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-7-yl]carbonylamino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexakis(oxidanylidene)-1-thia-4,7,10,13,16,19-hexazacyclodocos-3-yl]carbonylamino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-4-(2-azanyl-2-oxidanylidene-ethyl)-10,14,18-trimethyl-2,5,13,16,22-pentakis(oxidanylidene)-9,19-dithia-3,6,12,15,21-pentazabicyclo[9.9.2]docosan-7-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-methyl-butanoyl]amino]prop-2-enoylamino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium #

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PDB-1wco:
The solution structure of the nisin-lipid II complex

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