Basic information

CPKB ID	CP03163
Source	Lactococcus lactis subsp. lactis [Division : Bacteria] Taxonomy :1360 (Unassigned-Bacillota-Lactobacillales-Bacilli-Streptococcaceae Lactococcus) Wikipedia: Lactococcus lactis subsp. lactis Lactococcus lactis [Division : Bacteria] Taxonomy :1358 (Unassigned-Bacillota-Lactobacillales-Bacilli-Streptococcaceae Lactococcus) Wikipedia: Lactococcus lactis DRAMP3
Family	Bacterial Class I Bacteriocin DRAMP3
Function	Anti-Bacterial Anti-Biotics Anti-Gram+ Anti-Microbial DRAMP3

Legend

Structure

Molecular Formula	C143H246N42O45S7
Molecular Weight	3477.619156088 g/mol
SMILES RUN SEA Predictions	CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O CyclicPepedia\|Seq2Struc
InChIKey	CCWBKOIMZXAUMB-VXAMLOGANA-N

2D Structure CyclicPepedia\|Seq2Struc

>>Structure Information

Non helix or strand structure •DRAMP3|DRAMP00036

Sequence

One-letter code	ITSISLCTPGCKTGALMGCNMKTATCHCSIHVSK DRAMP3\|DRAMP00036
IUPAC Condensed	ILE-THR-SER-ILE-SER-LEU-CYS-THR-PRO-GLY-CYS-LYS-THR-GLY-ALA-LEU-MET-GLY-CYS-ASN-MET-LYS-THR-ALA-THR-CYS-HIS-CYS-SER-ILE-HIS-VAL-SER-LYS CyclicPepedia\|PP
Amino acid chain	ILE--THR--SER--ILE--SER--LEU--CYS--THR--PRO--GLY--CYS--LYS--THR--GLY--ALA--LEU--MET--GLY--CYS--ASN--MET--LYS--THR--ALA--THR--CYS--HIS--CYS--SER--ILE--HIS--VAL--SER--LYS CyclicPepedia\|PP
Graph representation	ILE,THR,SER,ILE,SER,LEU,CYS,THR,PRO,GLY,CYS,LYS,THR,GLY,ALA,LEU,MET,GLY,CYS,ASN,MET,LYS,THR,ALA,THR,CYS,HIS,CYS,SER,ILE,HIS,VAL,SER,LYS CyclicPepedia\|PP

Chemical and Physical Properties

CyclicPepedia|PP

Structure Properties

Property Name	Property Value
Exact Mass	3477.619156088
Number of Rings	4.0
Complexity	0.262711864406779
XlogP3 AA	-18.9677000000001
Heavy Atom Count	236.0
Hydrogen Bond Donor Count	53.0
Hydrogen Bond Acceptor Count	56.0
Rotatable Bond Count	49.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	874.267300000004
Rule_of_Five	0.0
Number of Atoms	236.0
Topological Polar Surface Area	1341.18999999999
Refractivity	874.267300000004
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	11101111011000100100101011011000110000100111010101101010111001101110101101101101111111110010110010010110100001101100011010110000010001011110110101011101110110010101001010000110000110001111100101010100101001001000010110000000010101000101011110011110011110101111001110001000001010001001100000100000111010011011111111010001011100000001001011111100111100010010111101001001000010000010111101000010010100000000100110101111001010100100101001111101101011100100000100010010011000110101100000001010000111110101100000100101110001110100111110010101001110100100110010110100111101100110010110001001000010111100101110111001001010011000000000001011011100101100001111100111111110000110011100100100010111001101011100110011001101100001100111111011011000111001101010001010001100101001101110011000010001110001001000011000011110111010010100100101111001011010011111111101001000100011001100110001000100100100111000011011000101010010111001010110011110011011000001011110101010001101011001010100011001010010001111011001110101000110010000011110011111110011110101111011100000001011010101001110001101100111111000011101110110101001011111011110000000101010100111001011010011011100111000101000101110100110101111011011010001001111100011001100100101001110110111100110011100110110010110010000100110001110101000001100100001101000110101111001011110110001000000100101100000011001111110011011010110110011010010010010101101011000001010000001000101011101100011000011101011110010011011111110001000001011101100111100110001101001110010111111111011000100100100100111010011110000001000110001101100110000010011100000001100100111101001010111100010000001000111100111010010100010110000010100100000101110010010010001010010010101101010100001000100110110111110100100110001000001010111000000100000100111011001010111110110010010100010001010101001010110100011010001111101010100000010111010011110100110010011000011100001010100110001100101010100001001101110011101101101100001010010010111010011000111010110000011011001001010000011100001001001100111101101001100110000000000000011101010000100110100111100010111
Morgan Fingerprint	0100110000110000000000000000000001000000001000010000000000100000000000000000000010000000001000000000010000000100010110000100000000100000000010000001000000000010000000000000000000000000000000000000000000010000000000001000001000010101000000100000000000100100000000000000000000000000000101001000001000000100000000000010000001000001000000110000100000000100000110000000000000000000001000001000000000100000000000000000000000000000000010000001000010000010000000001010000000000000000000000010000000001100000000010001000000000001110000000000000000000000000000010000000000000000000000010000000000000000000000000000000000000000000000000100000000100000000000000010000000000000010001000000000000001001000000100100000000000000010100000000100000000010100000000000000000000010000000000000000000000000000000000000001000000001000000001000100100000000100000000010001001001001000000000000000000100000000000010000010100000000000000000000001000000010000100010000000000000000001000000000000000000000000101001000000101000010000010100000000000010000
MACCS Keys	00000000000000000000000000000000000000000000000000000110000000000100000000100101101111101111110111001000110011110011111011100101110110001111111100111111111111111110110

Sequence Properties

Property Name	Property Value
Boman Index	0.378823529411764
Instability	27.5176470588235
Charge	2.86904380002812
Aliphatic Index	71.7647058823529

Manufacturers

Manufacturers Name	Value
CreativePeptides	Nisin A
Bayer healthcare pharmaceuticals	Nisin A
Upsher smith laboratories	Nisin A
Merck	Nisin A

Manufacturers Name	Value
Apotex	Nisin A
Baxter Healthcare Corp	Nisin A
Pharmasources	Nisin A
Novartis	Nisin A
AstraZeneca	Nisin A

Forecasting tools

Forecasting tools	Value
Structure to Sequence	CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
Structure Properties	CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
Sequence to Structure	ITSISLCTPGCKTGALMGCNMKTATCHCSIHVSK
Sequence Properties	ITSISLCTPGCKTGALMGCNMKTATCHCSIHVSK
Expasy ProtParam Tool	ITSISLCTPGCKTGALMGCNMKTATCHCSIHVSK
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	CCWBKOIMZXAUMB-VXAMLOGANA-N
pubchem	CCWBKOIMZXAUMB-VXAMLOGANA-N
Drugbank	Nisin A
DRAMP3	DRAMP00036
Uniprot	P13068
Cybase	Nisin A
CONOSERVER	Nisin A
BindingDB	CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
CHEMBL	Nisin A
CTD	Nisin A
Wikipedia	Nisin A
KEGG Compound/Drug	Nisin A
EPA DSSTox	Nisin A
FDA Global Substance Registration System (GSRS)	Nisin A
DTP/NCI	Nisin A
Chemspider	CCWBKOIMZXAUMB-VXAMLOGANA-N

Reference

Pubmed_ID	Title	DOI	Journal
18852242	Isolation, synthesis, and antimicrobial activities of naturally occurring theta-defensin isoforms from baboon leukocytes	10.1128/IAI.01100-08.	Infect Immun
Isolation, synthesis, and antimicrobial activities of naturally occurring theta-defensin isoforms from baboon leukocytes Abstract Theta-defensins are macrocyclic antimicrobial peptides that were previously isolated from leukocytes of a single species, the rhesus macaque. We now report the characterization of baboon theta-defensins (BTDs) expressed in bone marrow and peripheral blood leukocytes. Four cDNAs encoding theta-defensin precursors were characterized, allowing for the prediction of 10 theoretical theta-defensins (BTD-1 to BTD-10) produced by binary, head-to-tail splicing of nonapeptides excised from paired precursors. Five of the predicted theta-defensins were purified from baboon leukocytes, and synthetic versions of each were prepared. Anti-theta-defensin antibody localized the peptides in circulating neutrophils and monocytes and in immature and mature myeloid elements in bone marrow. Each of the BTDs possessed antimicrobial activity against bacterial and fungal test organisms in vitro. Peptide activities varied markedly despite a high degree of sequence conservation among the theta-defensins tested. Thus, baboons express numerous theta-defensins which appear to differentially contribute to host defense against diverse pathogens.

Pubmed_ID

Title

DOI

Journal

18852242

Isolation, synthesis, and antimicrobial activities of naturally occurring theta-defensin isoforms from baboon leukocytes

10.1128/IAI.01100-08.

Infect Immun

Isolation, synthesis, and antimicrobial activities of naturally occurring theta-defensin isoforms from baboon leukocytes

Abstract

Theta-defensins are macrocyclic antimicrobial peptides that were previously isolated from leukocytes of a single species, the rhesus macaque. We now report the characterization of baboon theta-defensins (BTDs) expressed in bone marrow and peripheral blood leukocytes. Four cDNAs encoding theta-defensin precursors were characterized, allowing for the prediction of 10 theoretical theta-defensins (BTD-1 to BTD-10) produced by binary, head-to-tail splicing of nonapeptides excised from paired precursors. Five of the predicted theta-defensins were purified from baboon leukocytes, and synthetic versions of each were prepared. Anti-theta-defensin antibody localized the peptides in circulating neutrophils and monocytes and in immature and mature myeloid elements in bone marrow. Each of the BTDs possessed antimicrobial activity against bacterial and fungal test organisms in vitro. Peptide activities varied markedly despite a high degree of sequence conservation among the theta-defensins tested. Thus, baboons express numerous theta-defensins which appear to differentially contribute to host defense against diverse pathogens.

Nisin A

Basic information

Legend

Structure

Download structure

>>Structure Information

Sequence

Chemical and Physical Properties

Structure Properties

Sequence Properties

Manufacturers

Forecasting tools

Information Source

Reference

Isolation, synthesis, and antimicrobial activities of naturally occurring theta-defensin isoforms from baboon leukocytes

Abstract