BMRB Entry 6778

Name: NMR and molecular dynamics studies of the interaction of melatonin with calodulin
Published: 2013-02-15

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6778

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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:

NMR and molecular dynamics studies of the interaction of melatonin with calodulin

Deposition date:

2005-08-16

Original release date:

2013-02-15

Authors:

Turjanski, Adrian; Estrin, Dario; Rosenstein, Ruth; McCormick, John; Martin, Stephen; Pastore, Annalisa; Biekofsky, Rodolfo; Martorana, Vincenzo

Citation:

Citation: Turjanski, Adrian; Estrin, Dario; Rosenstein, Ruth; McCormick, John; Martin, Stephen; Pastore, Annalisa; Biekofsky, Rodolfo; Martorana, Vincenzo. "NMR and molecular dynamics studies of the interaction of melatonin with calmodulin." Protein Sci. 13, 2925-2935 (2004).
PubMed: 15498938

Assembly members:

Assembly members:
CaM, polymer, 148 residues, Formula weight is not available
entity_ML1, non-polymer, 232.278 Da.

Natural source:

Natural source: Common Name: fruit fly Taxonomy ID: 7227 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Drosophila melanogaster

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CaM: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGFI SAAELRHVMTNLGEKLTDEE VDEMIREANIDGDGQVNYEE FVTMMTSK

Data sets:

assigned_chemical_shifts
- chemshifts

Data type	Count
15N chemical shifts	14
1H chemical shifts	14

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	calmodulin unit A	1
2	calmodulin unit B	1
3	melatonin	2

Entities:

Entity 1, calmodulin unit A 148 residues - Formula weight is not available

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

PHE

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

ASN

ILE

14

ASP

GLY

ASP

GLY

GLN

VAL

ASN

TYR

GLU

15

PHE

VAL

THR

MET

THR

SER

LYS

Entity 2, melatonin - C13 H16 N2 O2 - 232.278 Da.

1

ML1

Samples:

sample_1: calmodulin, [15N], 1.08 mM; KCl 0.1 M

conditions_1: pH: 6.8; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
unknown	sample_1	isotropic	conditions_1

Software:

NMRPipe - specta processing

XEASY - specta analysis

NMR spectrometers:

Unity Plus 600 Varian 600 MHz
Unity Plus 500 Varian 500 MHz

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