BMRB Entry 16151

Name: NMR assignment of jerdostatin from Trimeresurus jerdonii, with deletion of two residues (N45 G46) from the C-terminal end
Published: 2012-08-07

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PDB ID: 2w9v
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16151
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR assignment of jerdostatin from Trimeresurus jerdonii, with deletion of two residues (N45 G46) from the C-terminal end

Deposition date:

2009-01-30

Original release date:

2012-08-07

Authors:

Carbajo, Rodrigo; Sanz, Libia; Mosulen, Silvia; Calvete, Juan Jose; Pineda-Lucena, Antonio

Citation:

Citation: Carbajo, Rodrigo; Sanz, Libia; Mosulen, Silvia; Perez, Alicia; Marcinkiewicz, Cezary; Pineda-Lucena, Antonio; Calvete, Juan. "NMR structure and dynamics of recombinant wild type and mutated jerdostatin, a selective inhibitor of integrin 11." Proteins 79, 2530-2542 (2011).
PubMed: 21656569

Assembly members:

Assembly members:
jerdostatin_-N45G46, polymer, 44 residues, Formula weight is not available

Natural source:

Natural source: Common Name: snake Taxonomy ID: 135726 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Trimeresurus jerdonii

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-32a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
jerdostatin_-N45G46: AMDCTTGPCCRQCKLKPAGT TCWRTSvSSHYCTGRSCECP SYPG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	111
15N chemical shifts	44
1H chemical shifts	257

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	jerdostatin -N45G46 polypeptide	1

Entities:

Entity 1, jerdostatin -N45G46 polypeptide 44 residues - Formula weight is not available

Residues 1-3 (AMD) are a cloning artifact

1

ALA

MET

ASP

CYS

THR

GLY

PRO

CYS

2

ARG

GLN

CYS

LYS

LEU

LYS

PRO

ALA

GLY

THR

3

THR

CYS

TRP

ARG

THR

SER

VAL

SER

HIS

4

TYR

CYS

THR

GLY

ARG

SER

CYS

GLU

CYS

PRO

5

SER

TYR

PRO

GLY

Samples:

sample_1: jerdostatin -N45G46, [U-100% 15N], 0.5 mM; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 0 M; pH: 4.5; pressure: 1.0 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

TOPSPIN, Bruker Biospin - collection, processing

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 700 MHz

UNP	Q7ZZM2
BMRB	16136 16150 16152
PDB	2W9O 2W9U 2W9V 2W9W
EMBL	CAJ34936 CAK12627 CAL18287
GB	AAP20878
SP	Q3BK17 Q7ZZM2
AlphaFold	Q7ZZM2 Q3BK17 Q7ZZM2