BMRB Entry 34781

Name: Solution structure of carotenoid-binding protein AstaPo1 in complex with astaxanthin
Published: 2023-03-29

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PDB ID: 8c18
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34781
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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:

Solution structure of carotenoid-binding protein AstaPo1 in complex with astaxanthin

Deposition date:

2022-12-20

Original release date:

2023-03-29

Authors:

Kornilov, F.; Savitskaya, A.; Slonimskiy, Y.; Goncharuk, S.; Sluchanko, N.; Mineev, K.

Citation:

Citation: Kornilov, F.; Slonimsky, Y.; Lunegova, D.; Egorkin, N.; Savitskaya, A.; Kleymenov, S.; Maksimov, E.; Goncharuk, S.; Mineev, K.; Sluchanko, N.. "Structural basis for the ligand promiscuity of the neofunctionalized, carotenoid-binding fasciclin domain protein AstaP" Commun. Biol. 6, 471-471 (2023).
PubMed: 37117801

Assembly members:

Assembly members:
entity_1, polymer, 207 residues, 21634.139 Da.
entity_AXT, non-polymer, 596.838 Da.

Natural source:

Natural source: Common Name: green algae Taxonomy ID: 2833457 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Coelastrella astaxanthina

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPHMATPKANATTAKPASTT STPVYATLSNAVTAGAAAPQ LTTLFAAVRAANVTGALTAN TTWTILAPTNDAFAKRLAKL NLTADAVLKNKDLLVKILSY HVIPSGAVYSKALKDNATVA TALKDASVTVRLYQGKVMFK GPVNKAQVTVADIKAGGSVI HVINDVLLPPGVVSDAVAKQ WKAEWEAMKAEKKVAPKATT GRRFLLF

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	851
15N chemical shifts	178
1H chemical shifts	1397

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 207 residues - 21634.139 Da.

1

GLY

PRO

HIS

MET

ALA

THR

PRO

LYS

ALA

ASN

2

ALA

THR

ALA

LYS

PRO

ALA

SER

THR

3

SER

THR

PRO

VAL

TYR

ALA

THR

LEU

SER

ASN

4

ALA

VAL

THR

ALA

GLY

ALA

PRO

GLN

5

LEU

THR

LEU

PHE

ALA

VAL

ARG

ALA

6

ALA

ASN

VAL

THR

GLY

ALA

LEU

THR

ALA

ASN

7

THR

TRP

THR

ILE

LEU

ALA

PRO

THR

ASN

8

ASP

ALA

PHE

ALA

LYS

ARG

LEU

ALA

LYS

LEU

9

ASN

LEU

THR

ALA

ASP

ALA

VAL

LEU

LYS

ASN

10

LYS

ASP

LEU

VAL

LYS

ILE

LEU

SER

TYR

11

HIS

VAL

ILE

PRO

SER

GLY

ALA

VAL

TYR

SER

12

LYS

ALA

LEU

LYS

ASP

ASN

ALA

THR

VAL

ALA

13

THR

ALA

LEU

LYS

ASP

ALA

SER

VAL

THR

VAL

14

ARG

LEU

TYR

GLN

GLY

LYS

VAL

MET

PHE

LYS

15

GLY

PRO

VAL

ASN

LYS

ALA

GLN

VAL

THR

VAL

16

ALA

ASP

ILE

LYS

ALA

GLY

SER

VAL

ILE

17

HIS

VAL

ILE

ASN

ASP

VAL

LEU

PRO

18

GLY

VAL

SER

ASP

ALA

VAL

ALA

LYS

GLN

19

TRP

LYS

ALA

GLU

TRP

GLU

ALA

MET

LYS

ALA

20

GLU

LYS

VAL

ALA

PRO

LYS

ALA

THR

21

GLY

ARG

PHE

LEU

PHE

Entity 2, unit_2 - C40 H52 O4 - 596.838 Da.

1

AXT

Samples:

sample_1: sodium chloride 150 mM; TRIS 50 mM; sodium azide 0.02 % w/v; AstaPo1, [U-100% 13C; U-100% 15N], 250 ± 50 uM; Astaxanthin 250 ± 50 uM

sample_conditions_1: ionic strength: 200 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 200 mM; pH: 7.0; pressure: 1 atm; temperature: 313 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNHB	sample_1	isotropic	sample_conditions_2
3D HNCO	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_2
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_2
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_2
3D HNCO	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_2
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_2
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_2
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_2
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D HCCH-COSY	sample_1	isotropic	sample_conditions_2

Software:

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

qMDD, Mayzel, Kazimierczuk, Orekhov - processing

TopSpin, Bruker Biospin - processing

TALOS-N, Cornilescu, Bax - data analysis

MOLMOL, Koradi, Billeter and Wuthrich - data analysis

PyMOL, Schrodinger, Inc. - data analysis

NMR spectrometers:

Bruker AVANCE III 600 MHz
Bruker AVANCE III 800 MHz

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