BMRB Entry 30061

Name: Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin
Published: 2017-04-06

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PDB ID: 5j6z
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30061
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:

Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin

Deposition date:

2016-04-05

Original release date:

2017-04-06

Authors:

Stine, J.; Briknarova, K.

Citation:

Citation: Stine, J.; Ahl, G.; Schlenker, C.; Rusnac, D.; Briknarova, K.. "The Interaction between the Third Type III Domain from Fibronectin and Anastellin Involves beta-Strand Exchange" Biochemistry 56, 4667-4675 (2017).
PubMed: 28820240

Assembly members:

Assembly members:
entity_1, polymer, 30 residues, 3210.421 Da.
entity_2, polymer, 89 residues, 10175.405 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSQTTAPDAPPDPTVDQVDD TSIVVRWSRP
entity_2: MRGSNAPQPSHISKYILRWR PKNSVGRWKEATIPGHLNSY TIKGLKPGVVYEGQLISIQQ YGHQEVTRFDFTTTSTSTPG SRSHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	418
15N chemical shifts	91
1H chemical shifts	651

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 30 residues - 3210.421 Da.

1	GLY	SER	GLN	THR	THR	ALA	PRO	ASP	ALA	PRO
2	PRO	ASP	PRO	THR	VAL	ASP	GLN	VAL	ASP	ASP
3	THR	SER	ILE	VAL	VAL	ARG	TRP	SER	ARG	PRO

Entity 2, entity_2 89 residues - 10175.405 Da.

1

MET

ARG

GLY

SER

ASN

ALA

PRO

GLN

PRO

SER

2

HIS

ILE

SER

LYS

TYR

ILE

LEU

ARG

TRP

ARG

3

PRO

LYS

ASN

SER

VAL

GLY

ARG

TRP

LYS

GLU

4

ALA

THR

ILE

PRO

GLY

HIS

LEU

ASN

SER

TYR

5

THR

ILE

LYS

GLY

LEU

LYS

PRO

GLY

VAL

6

TYR

GLU

GLY

GLN

LEU

ILE

SER

ILE

GLN

7

TYR

GLY

HIS

GLN

GLU

VAL

THR

ARG

PHE

ASP

8

PHE

THR

SER

THR

SER

THR

PRO

GLY

9

SER

ARG

SER

HIS

Samples:

sample_1: AB, [U-99% 13C; U-99% 15N], 0.6 mM; anastellin 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_2: AB 0.6 mM; anastellin, [U-99% 13C; U-99% 15N], 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_3: AB, [U-99% 15N], 0.6 mM; anastellin 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_4: AB 0.6 mM; anastellin, [U-99% 15N], 0.6 mM; potassium chloride 2.7 mM; potassium phosphate 1.8 mM; sodium chloride 140 mM; sodium phosphate 10 mM

sample_conditions_1: ionic strength: 166 mM; pH: 7.5; pressure: 100000 Pa; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY	sample_1	isotropic	sample_conditions_1
2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY	sample_1	isotropic	sample_conditions_1
3D 13C/15N-filtered, 15N-edited NOESY	sample_1	isotropic	sample_conditions_1
2D 13C,15N-filtered, 15N-selected NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
3D C(CO)NH	sample_2	isotropic	sample_conditions_1
3D H(CCO)NH	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HN(CA)CO	sample_2	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_1
2D HBCB(CGCD)HD	sample_2	isotropic	sample_conditions_1
3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY	sample_2	isotropic	sample_conditions_1
2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY	sample_2	isotropic	sample_conditions_1
3D 13C/15N-filtered, 13C(aromatic)-edited NOESY	sample_2	isotropic	sample_conditions_1
2D 13C/15N-filtered, 13C(aromatic)-selected NOESY	sample_2	isotropic	sample_conditions_1
3D 13C/15N-filtered, 15N-edited NOESY	sample_2	isotropic	sample_conditions_1
2D 13C/15N-filtered, 15N-selected NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_3	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_3	isotropic	sample_conditions_1
2D DQF-COSY	sample_3	isotropic	sample_conditions_1
2D TOCSY	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_4	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_4	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_4	isotropic	sample_conditions_1

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks