BMRB Entry 51527

Name: Calcium-loaded human calmodulin in complex with the antagonist calmidazolium
Published: 2022-07-27

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51527

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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:

Calcium-loaded human calmodulin in complex with the antagonist calmidazolium

Deposition date:

2022-07-21

Original release date:

2022-07-27

Authors:

Pitard, Irene; Ladant, Daniel; Chenal, Alexandre; Guijarro, J. Inaki

Citation:

Citation: Leger, Corentin; Pitard, Irene; Sadi, Mirko; Carvalho, Nicolas; Brier, Sebastien; Mechaly, Ariel; Raoux-Barbot, Dorothee; Davi, Maryline; Hoos, Sylviane; Weber, Patrick; Vachette, Patrice; Durand, Dominique; Haouz, Ahmed; Guijarro, J. Inaki; Ladant, Daniel; Chenal, Alexandre. "Dynamics and structural changes of calmodulin upon interaction with the antagonist calmidazolium" BMC Biol. 20, 176-176 (2022).
PubMed: 35945584

Assembly members:

Assembly members:
entity_1, polymer, 148 residues, 16706.48 Da.
entity_CA, non-polymer, 40.078 Da.
entity_3, non-polymer, Formula weight is not available

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: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	252
15N chemical shifts	114
1H chemical shifts	114

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	holo-calmodulin	1
2	calcium, 1	2
3	calcium, 2	2
4	calcium, 3	2
5	calcium, 4	2
6	calmidazolium	3

Entities:

Entity 1, holo-calmodulin 148 residues - 16706.48 Da.

1

ALA

ASP

GLN

LEU

THR

GLU

GLN

ILE

ALA

2

GLU

PHE

LYS

GLU

ALA

PHE

SER

LEU

PHE

ASP

3

LYS

ASP

GLY

ASP

GLY

THR

ILE

THR

LYS

4

GLU

LEU

GLY

THR

VAL

MET

ARG

SER

LEU

GLY

5

GLN

ASN

PRO

THR

GLU

ALA

GLU

LEU

GLN

ASP

6

MET

ILE

ASN

GLU

VAL

ASP

ALA

ASP

GLY

ASN

7

GLY

THR

ILE

ASP

PHE

PRO

GLU

PHE

LEU

THR

8

MET

ALA

ARG

LYS

MET

LYS

ASP

THR

ASP

9

SER

GLU

ILE

ARG

GLU

ALA

PHE

ARG

10

VAL

PHE

ASP

LYS

ASP

GLY

ASN

GLY

TYR

ILE

11

SER

ALA

GLU

LEU

ARG

HIS

VAL

MET

THR

12

ASN

LEU

GLY

GLU

LYS

LEU

THR

ASP

GLU

13

VAL

ASP

GLU

MET

ILE

ARG

GLU

ALA

ASP

ILE

14

ASP

GLY

ASP

GLY

GLN

VAL

ASN

TYR

GLU

15

PHE

VAL

GLN

MET

THR

ALA

LYS

Entity 2, calcium, 1 - Ca - 40.078 Da.

1

CA

Entity 3, calmidazolium - Formula weight is not available

1

2

Samples:

sample_1: Calmodulin, [U-98% 13C; U-98% 15N], 0.265 mM; calcium 2 mM; HEPES 20 mM; sodium chloride 100 mM; D2O 5%; DMSO-d6 4%; calmidazolium 0.265 mM

sample_conditions_1: ionic strength: 128 mM; pH: 7; pressure: 1 atm; temperature: 310.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D CBCANH	sample_1	isotropic	sample_conditions_1

Software:

ANALYSIS v2.5 - chemical shift assignment

TOPSPIN v3.6 - collection

NMR spectrometers:

Bruker AVANCE III HD 600 MHz