BMRB Entry 6506

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PDB ID: 2ca7
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6506
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Conkunitzin-S1 is the first member of a new Kunitz-type neurotoxin family - Structural and functional characterization

Deposition date:

2005-02-17

Original release date:

2005-08-22

Authors:

Bayrhuber, M.; Vijayan, V.; Ferber, M.; Graf, R.; Korukottu, J.; Olivera, B.; Terlau, H.; Zweckstetter, M.; Becker, S.

Citation:

Citation: Bayrhuber, M.; Vijayan, V.; Ferber, M.; Graf, R.; Korukottu, J.; Imperial, J.; Garrett, J.; Olivera, B.; Terlau, H.; Zweckstetter, M.; Becker, S.. "Conkunitzin-S1 Is the First Member of a New Kunitz-type Neurotoxin Family: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION." J. Biol. Chem. 280, 23766-23770 (2005).
PubMed: 15833744

Assembly members:

Assembly members:
Conkunitzin-S1, polymer, 60 residues, Formula weight is not available

Natural source:

Natural source: Common Name: striated cone Taxonomy ID: 6493 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus striatus

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Conkunitzin-S1: KDRPSLCDLPADSGSGTKAE KRIYYNSARKQCLRFDYTGQ GGNENNFRRTYDCQRTCLYT

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1
coupling_constants

Data type	Count
13C chemical shifts	209
15N chemical shifts	55
1H chemical shifts	302

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Conkunitzin-S1	1

Entities:

Entity 1, Conkunitzin-S1 60 residues - Formula weight is not available

1	LYS	ASP	ARG	PRO	SER	LEU	CYS	ASP	LEU	PRO
2	ALA	ASP	SER	GLY	SER	GLY	THR	LYS	ALA	GLU
3	LYS	ARG	ILE	TYR	TYR	ASN	SER	ALA	ARG	LYS
4	GLN	CYS	LEU	ARG	PHE	ASP	TYR	THR	GLY	GLN
5	GLY	GLY	ASN	GLU	ASN	ASN	PHE	ARG	ARG	THR
6	TYR	ASP	CYS	GLN	ARG	THR	CYS	LEU	TYR	THR

Samples:

sample_1: Conkunitzin-S1, [U-15N; U-13C], 1 mM; sodium acetate buffer 100 mM; H2O 90%; D2O 10%

sample_2: Conkunitzin-S1, [U-15N], 0.5 mM; sodium acetate buffer 100 mM; H2O 90%; D2O 10%

sample_3: Conkunitzin-S1, [U-15N; U-13C], 0.5 mM; sodium acetate buffer 100 mM

conditions_1: pH: 5.2; temperature: 305 K

Experiments:

Name	Sample	Sample state	Sample conditions
not available	not available	not available	conditions_1

Software:

xwinnmr v3.5 - collection

NMRPipe v97.027.12.56 - processing

NMRDraw v2.3 Rev 2004.245.17.31 - processing

SPARKY v3.110 - data analysis

ARIA v2alpha - structure solution

MARS v1.0 - data analysis

CYANA v2.0.32 - refinement

NMR spectrometers:

Bruker AVANCE 900 MHz

PDB	1Y62 2CA7
GB	AHG24896
SP	P0C1X2
AlphaFold	P0C1X2

1	LYS	ASP	ARG	PRO	SER	LEU	CYS	ASP	LEU	PRO
2	ALA	ASP	SER	GLY	SER	GLY	THR	LYS	ALA	GLU
3	LYS	ARG	ILE	TYR	TYR	ASN	SER	ALA	ARG	LYS
4	GLN	CYS	LEU	ARG	PHE	ASP	TYR	THR	GLY	GLN
5	GLY	GLY	ASN	GLU	ASN	ASN	PHE	ARG	ARG	THR
6	TYR	ASP	CYS	GLN	ARG	THR	CYS	LEU	TYR	THR

1	LYS	ASP	ARG	PRO	SER	LEU	CYS	ASP	LEU	PRO
2	ALA	ASP	SER	GLY	SER	GLY	THR	LYS	ALA	GLU
3	LYS	ARG	ILE	TYR	TYR	ASN	SER	ALA	ARG	LYS
4	GLN	CYS	LEU	ARG	PHE	ASP	TYR	THR	GLY	GLN
5	GLY	GLY	ASN	GLU	ASN	ASN	PHE	ARG	ARG	THR
6	TYR	ASP	CYS	GLN	ARG	THR	CYS	LEU	TYR	THR