BMRB Entry 19197

Name: C-terminal structure of (Y81F)-EhCaBP1
Published: 2013-06-17

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PDB ID: 2m7n
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19197
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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:

C-terminal structure of (Y81F)-EhCaBP1

Deposition date:

2013-04-26

Original release date:

2013-06-17

Authors:

Chary, Kandala; Rout, Ashok; Patel, Sunita; Bhattacharya, Alok

Citation:

Citation: Rout, Ashok; Patel, Sunita; Somlata, .; Shukla, Manish; Saraswathi, Deepa; Bhattacharya, Alok; Chary, Kandala. "Functional manipulation of a calcium-binding protein from Entamoeba histolytica guided by paramagnetic NMR." J. Biol. Chem. 288, 23473-23487 (2013).
PubMed: 23782698

Assembly members:

Assembly members:
(Y81F)-EhCaBP1, polymer, 134 residues, 7592.673 Da.
CALCIUM ION, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: Eukaryotes Taxonomy ID: 5759 Superkingdom: Eukaryota Kingdom: not available Genus/species: Entamoeba histolytica

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET30a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
(Y81F)-EhCaBP1: MAEALFKEIDVNGDGAVSYE EVKAFVSKKRAIKNEQLLQL IFKSIDADGNGEIDQNEFAK FYGSIQGQDLSDDKIGLKVL FKLMDVDGDGKLTKEEVTSF FKKHGIEKVAEQVMKADANG DGYITLEEFLEFSL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	266
15N chemical shifts	68
1H chemical shifts	377

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	C-terminal structure of (Y81F)-EhCaBP1	1
2	Calcium ions	2

Entities:

Entity 1, C-terminal structure of (Y81F)-EhCaBP1 134 residues - 7592.673 Da.

1

MET

ALA

GLU

ALA

LEU

PHE

LYS

GLU

ILE

ASP

2

VAL

ASN

GLY

ASP

GLY

ALA

VAL

SER

TYR

GLU

3

GLU

VAL

LYS

ALA

PHE

VAL

SER

LYS

ARG

4

ALA

ILE

LYS

ASN

GLU

GLN

LEU

GLN

LEU

5

ILE

PHE

LYS

SER

ILE

ASP

ALA

ASP

GLY

ASN

6

GLY

GLU

ILE

ASP

GLN

ASN

GLU

PHE

ALA

LYS

7

PHE

TYR

GLY

SER

ILE

GLN

GLY

GLN

ASP

LEU

8

SER

ASP

LYS

ILE

GLY

LEU

LYS

VAL

LEU

9

PHE

LYS

LEU

MET

ASP

VAL

ASP

GLY

ASP

GLY

10

LYS

LEU

THR

LYS

GLU

VAL

THR

SER

PHE

11

PHE

LYS

HIS

GLY

ILE

GLU

LYS

VAL

ALA

12

GLU

GLN

VAL

MET

LYS

ALA

ASP

ALA

ASN

GLY

13

ASP

GLY

TYR

ILE

THR

LEU

GLU

PHE

LEU

14

GLU

PHE

SER

LEU

Entity 2, Calcium ions - Ca - 40.078 Da.

1

CA

Samples:

sample_1: (Y81F)-EhCaBP1, [U-99% 15N], 0.8 ± 0.1 mM; H2O 90%; D2O 10%

sample_2: (Y81F)-EhCaBP1, [U-99% 13C; U-99% 15N], 0.8 ± 0.1 mM; H2O 90%; D2O 10%

sample_3: (Y81F)-EhCaBP1, [U-99% 13C; U-99% 15N], 0.8 ± 0.1 mM; D2O 100%

sample_conditions_1: ionic strength: 0.05 M; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_3	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, data analysis, processing

FELIX, Accelrys Software Inc. - data analysis, peak picking, processing

CARA, Keller and Wuthrich - chemical shift assignment, data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure solution

NMR spectrometers:

Bruker Avance 800 MHz

BMRB	4271
PDB	1JFJ 1JFK 2M7N 2NXQ 3PX1 3QJK 3ULG
DBJ	BAN39246
GB	AAA29089 EAL48959 EKE39141 EMD43507 EMH75928
REF	XP_008858522 XP_654345
SP	P38505
AlphaFold	P38505