nisin – nisin

Name
WID	nisin
Name	nisin
Traditional name	6-amino-2-(2-{2-[2-(2-{2-[(7-{6-amino-2-[2-(2-{[21-(2-{[10-({15-[2-(2-amino-3-methylpentanamido)but-2-enamido]-9-methylidene-5,8,11,14-tetraoxo-6,12-bis(sec-butyl)-1-thia-4,7,10,13-tetraazacyclohexadecane}amido)-9-methyl-1,4,11-trioxo-decahydro-2H-pyrrolo
IUPAC name	6-amino-2-(2-{2-[2-(2-{2-[(7-{6-amino-2-[2-(2-{[21-(2-{[10-({15-[2-(2-amino-3-methylpentanamido)but-2-enamido]-6,12-bis(butan-2-yl)-9-methylidene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane}amido)-9-methyl-1,4,11-trioxo-tetradecahydropyrro
Cross references	ChEBI: 567022, PubChem: 87269033

Structure
Empirical formula (pH 7.5)	H₂₂₇C₁₄₂N₄₃O₃₇S₇
SMILES (pH 7.5)	CCC(C)C(N)C(=O)NC(=CC)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(=C)NC(=O)C(NC1=O)C(C)CC)C(C)CC)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C2CCCN2C1=O)C(=O)NC(CCCNN)C(=O)NC1C(C)SCC(NC(=O)CNC(=O)C(CCSC)NC(=O)C(NC(=O)C(C)NC(=O)CNC1=O)C(C)CC)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC1C(C)SCC2NC(=O)C(NC(=O)C(=C)NC1=O)C(C)SCC(NC(=O)C(CC1=CN=CN1)NC2=O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O
Charge (pH 7.5)	0
Is hydrophobic	False
Molecular weight (Da)	3353.03
pI	10.26
logP	-19.51
logD (pH 7.5)	-22.90

Function
Reaction participant	toxin secretion (nisin) via ABC system ATP[c] + H2O[c] + nisin[c] ⇒ ADP[c] + H[c] + nisin[e] + PI[c] drug efflux (nisin) via ABC system ATP[c] + H2O[c] + nisin[c] ⇒ ADP[c] + H[c] + nisin[e] + PI[c]

Comments
Comments	Set to value used by Krishnaswamy and Wilson to study nickel accumulation in E. coli [PUB_0765].
References	Krishnaswamy R, Wilson DB. Construction and characterization of an Escherichia coli strain genetically engineered for Ni(II) bioaccumulation. Appl Environ Microbiol 66, 5383-6 (2000). WholeCell: PUB_0765, PubMed: 11097917

Metadata
Created	2012-10-01 15:07:04
Last updated	2012-10-01 15:12:24