Basic information

CPKB ID

CP03290

Source

Odorrana andersonii [Division : Vertebrates]

Taxonomy :369514 (Metazoa-Chordata-Anura-Amphibia-Ranidae Odorrana)

Wikipedia: Odorrana andersonii

DRAMP3

Function

Anti-Bacterial Anti-Fungal Anti-Gram- Anti-Gram+ Anti-Microbial DRAMP3

Legend

Structure

Molecular Formula	C87H157N23O24S2
Molecular Weight	1954.11076021999 g/mol
SMILES RUN SEA Predictions	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O CyclicPepedia\|Seq2Struc
InChIKey	UPRVGXRQRHEJQE-ROEOLAJLNA-N

2D Structure CyclicPepedia\|Seq2Struc

Sequence

One-letter code	GLLSGVLGVGKKIVCGLSGLC DRAMP3\|DRAMP01426
IUPAC Condensed	GLY-LEU-LEU-SER-GLY-VAL-LEU-GLY-VAL-GLY-LYS-LYS-ILE-VAL-CYS-GLY-LEU-SER-GLY-LEU-CYS CyclicPepedia\|PP
Amino acid chain	GLY--LEU--LEU--SER--GLY--VAL--LEU--GLY--VAL--GLY--LYS--LYS--ILE--VAL--CYS--GLY--LEU--SER--GLY--LEU--CYS CyclicPepedia\|PP
Graph representation	GLY,LEU,LEU,SER,GLY,VAL,LEU,GLY,VAL,GLY,LYS,LYS,ILE,VAL,CYS,GLY,LEU,SER,GLY,LEU,CYS CyclicPepedia\|PP

Chemical and Physical Properties

CyclicPepedia|PP

Structure Properties

Property Name	Property Value
Exact Mass	1954.11076021999
Number of Rings	1.0
Complexity	0.251851851851851
XlogP3 AA	-6.68399999999994
Heavy Atom Count	135.0
Hydrogen Bond Donor Count	27.0
Hydrogen Bond Acceptor Count	27.0
Rotatable Bond Count	27.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	505.951100000001
Rule_of_Five	0.0
Number of Atoms	135.0
Topological Polar Surface Area	703.599999999999
Refractivity	505.951100000001
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	01000001001000100000000000010000110000000011000000000010000001100100100001101100101000010000100000010100000001001000011000110000010000000000110100011101000010010100001000000100000110000110000100000100001001001000000100000000010000000100010110000010011100001011000100001000000010000001100000000000000000011010100111000000010100000001001010011000000000000000101001001000000000000010001000000010000100000000000110001101000010100000000000101101101010000000000000000010011000000000000000001010000000000101100000100100110001110000011010000101000000000000100000000100001000100110010010000001000010110100100000000001001010011000000000001011000100101000000111100011001000000110001000000000010101000000011100000010001101100000000011000010001000000001000000001010001100100001000100011000000001000001001000011000001100001000000100000000110000010000000010010100001000000011000100100000000100000000001000000001000100000000001001010110011010010000000001011100101000001000011000010000011000010000001010000000010100000100010000000000001010000010100100000011100000000010010100000100001001100001110000000001110010001001000001001010000000100000100011001001010010000100001000001000101010100000101101000001000001001110000010001000100101000100100111100100011100010010010010000000100110000110101000000000100001100000000000001001010110100001000000000101100000000001110000010000010000010011010000010000100100010000001000000001000101011100000010000001101011000000011000001000000000001011101100001100010001100000100000011101001010000000100100000011010011110000001000010000001100100000010001100000000100000001001001000110100010000000000001100001000000000000010000000000000000000010010010000001000010000100000010000000000000010000010100100100100000000001000011000000100000100011001000000001110000010000100010001000000000010110000001010001111101000100000000011010011000000110010000000000000000000000010000100000010100001001101010000100101101000000010010010101000010000110010110000010010001001000000000000001000001100001000101001100110000000000000011101000000000100000010000000011
Morgan Fingerprint	0100000000100000000000000000000001000000001000000000000000100000010000000000000010000000001000000000000000000100000100000000000000100000000000000001000000000000000000000000000000000000000000000000000000010000000000001000001000000100000000000000000000000100000000000000000000000000000100000000001000000100000000000010000001000001000000110000000000000100000110000000000000000000000000000000000000000000000000000000000000000000000000000001000010000000000000000000000000000000000000000010000000001100000000010000000000000001100000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000010001000000000000001000000000100100000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000001000000001000000100000000100000000010000000001000000000000000000000000000000000010000000100000000000000000000000000000010000000000000000000000000001000000000000000000000000001000000000100000010000000100000000000010000
MACCS Keys	00000000000000000000000000000000000000000000000000000110000000000000000000100001001010001111100101001000100001110011011011000001110110001111111100110111011111111100110

Sequence Properties

Property Name	Property Value
Boman Index	-1.52095238095238
Instability	-6.64761904761904
Charge	1.87344479983802
Aliphatic Index	152.857142857142

Manufacturers

Manufacturers Name	Value
CreativePeptides	Nigrocin-1-Oa1
Bayer healthcare pharmaceuticals	Nigrocin-1-Oa1
Upsher smith laboratories	Nigrocin-1-Oa1
Merck	Nigrocin-1-Oa1

Manufacturers Name	Value
Apotex	Nigrocin-1-Oa1
Baxter Healthcare Corp	Nigrocin-1-Oa1
Pharmasources	Nigrocin-1-Oa1
Novartis	Nigrocin-1-Oa1
AstraZeneca	Nigrocin-1-Oa1

Forecasting tools

Forecasting tools	Value
Structure to Sequence	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O
Structure Properties	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O
Sequence to Structure	GLLSGVLGVGKKIVCGLSGLC
Sequence Properties	GLLSGVLGVGKKIVCGLSGLC
Expasy ProtParam Tool	GLLSGVLGVGKKIVCGLSGLC
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	UPRVGXRQRHEJQE-ROEOLAJLNA-N
pubchem	UPRVGXRQRHEJQE-ROEOLAJLNA-N
Drugbank	Nigrocin-1-Oa1
DRAMP3	DRAMP01426
Uniprot	Nigrocin-1-Oa1
Cybase	Nigrocin-1-Oa1
CONOSERVER	Nigrocin-1-Oa1
BindingDB	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O
CHEMBL	Nigrocin-1-Oa1
CTD	Nigrocin-1-Oa1
Wikipedia	Nigrocin-1-Oa1
KEGG Compound/Drug	Nigrocin-1-Oa1
EPA DSSTox	Nigrocin-1-Oa1
FDA Global Substance Registration System (GSRS)	Nigrocin-1-Oa1
DTP/NCI	Nigrocin-1-Oa1
Chemspider	UPRVGXRQRHEJQE-ROEOLAJLNA-N

Reference

Pubmed_ID	Title	DOI	Journal
16199617	A continent of plant defense peptide diversity: cyclotides in Australian Hybanthus (Violaceae)	10.1105/tpc.105.034678.	Plant Cell
A continent of plant defense peptide diversity: cyclotides in Australian Hybanthus (Violaceae) Abstract Cyclotides are plant-derived miniproteins that have the unusual features of a head-to-tail cyclized peptide backbone and a knotted arrangement of disulfide bonds. It had been postulated that they might be an especially large family of host defense agents, but this had not yet been tested by field data on cyclotide variation in wild plant populations. In this study, we sampled Australian Hybanthus (Violaceae) to gain an insight into the level of variation within populations, within species, and between species. A wealth of cyclotide diversity was discovered: at least 246 new cyclotides are present in the 11 species sampled, and 26 novel sequences were characterized. A new approach to the discovery of cyclotide sequences was developed based on the identification of a conserved sequence within a signal sequence in cyclotide precursors. The number of cyclotides in the Violaceae is now estimated to be >9000. Cyclotide physicochemical profiles were shown to be a useful taxonomic feature that reflected species and their morphological relationships. The novel sequences provided substantial insight into the tolerance of the cystine knot framework in cyclotides to amino acid substitutions and will facilitate protein engineering applications of this framework.

Pubmed_ID

Title

DOI

Journal

16199617

A continent of plant defense peptide diversity: cyclotides in Australian Hybanthus (Violaceae)

10.1105/tpc.105.034678.

Plant Cell

A continent of plant defense peptide diversity: cyclotides in Australian Hybanthus (Violaceae)

Abstract

Cyclotides are plant-derived miniproteins that have the unusual features of a head-to-tail cyclized peptide backbone and a knotted arrangement of disulfide bonds. It had been postulated that they might be an especially large family of host defense agents, but this had not yet been tested by field data on cyclotide variation in wild plant populations. In this study, we sampled Australian Hybanthus (Violaceae) to gain an insight into the level of variation within populations, within species, and between species. A wealth of cyclotide diversity was discovered: at least 246 new cyclotides are present in the 11 species sampled, and 26 novel sequences were characterized. A new approach to the discovery of cyclotide sequences was developed based on the identification of a conserved sequence within a signal sequence in cyclotide precursors. The number of cyclotides in the Violaceae is now estimated to be >9000. Cyclotide physicochemical profiles were shown to be a useful taxonomic feature that reflected species and their morphological relationships. The novel sequences provided substantial insight into the tolerance of the cystine knot framework in cyclotides to amino acid substitutions and will facilitate protein engineering applications of this framework.

Nigrocin-1-Oa1

Basic information

Legend

Structure

Download structure

Sequence

Chemical and Physical Properties

Structure Properties

Sequence Properties

Manufacturers

Forecasting tools

Information Source

Reference

A continent of plant defense peptide diversity: cyclotides in Australian Hybanthus (Violaceae)

Abstract