BMRB Entry 19947

Name: Structure of Bitistatin_A
Published: 2014-11-10

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PDB ID: 2mop
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19947
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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:

Structure of Bitistatin_A

Deposition date:

2014-04-29

Original release date:

2014-11-10

Authors:

Carbajo, Rodrigo; Calvete, Juan Jose; Sanz, Libia; Perez, Alicia

Citation:

Citation: Carbajo, Rodrigo; Calvete, Juan Jose; Sanz, Libia; Perez, Alicia. "NMR structure of bitistatin, a missing piece in the evolutionary pathway of snake venom disintegrins" FEBS J. ., .-. (2014).
PubMed: 25363287

Assembly members:

Assembly members:
Bitistatin_A, polymer, 83 residues, 9014.037 Da.

Natural source:

Natural source: Common Name: puff adder Taxonomy ID: 8692 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Bitis arietans

Experimental source:

Experimental source: Production method: purified from the natural source

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Bitistatin_A: SPPVCGNKILEQGEDCDCGS PANCQDRCCNAATCKLTPGS QCNYGECCDQCRFKKAGTVC RIARGDWNDDYCTGKSSDCP WNH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	511
13C chemical shifts	201
15N chemical shifts	77

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 83 residues - 9014.037 Da.

Seven S-S covalent bonds between cysteine residues: 5-24, 16-34, 18-29, 28-51, 42-48, 47-72, 60-79

1

SER

PRO

VAL

CYS

GLY

ASN

LYS

ILE

LEU

2

GLU

GLN

GLY

GLU

ASP

CYS

ASP

CYS

GLY

SER

3

PRO

ALA

ASN

CYS

GLN

ASP

ARG

CYS

ASN

4

ALA

THR

CYS

LYS

LEU

THR

PRO

GLY

SER

5

GLN

CYS

ASN

TYR

GLY

GLU

CYS

ASP

GLN

6

CYS

ARG

PHE

LYS

ALA

GLY

THR

VAL

CYS

7

ARG

ILE

ALA

ARG

GLY

ASP

TRP

ASN

ASP

8

TYR

CYS

THR

GLY

LYS

SER

ASP

CYS

PRO

9

TRP

ASN

HIS

Samples:

sample_1: Bitistatin_A, [U-99% 2H], 1 mM; H2O 90%; D2O 10%; sodium phosphate 50 mM

sample_conditions_1: temperature: 300 K; pH: 5; pressure: 1 atm; ionic strength: 50 mM

Experiments:

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

Software:

TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

TALOS, Cornilescu, Delaglio and Bax - data analysis

CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution, refinement

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 800 MHz

BMRB	19963
PDB	2MOP 2MP5
GB	AAY43681 AAY43684
SP	P17497
AlphaFold	P17497