BMRB Entry 20117

Name: Substance P 40 structures in water pH 5.5 298 K NMR DATA &amp; STRUCTURES
Published: 2010-10-27

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PDB ID: 2ksb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR20117
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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:

Substance P 40 structures in water pH 5.5 298 K NMR DATA & STRUCTURES

Deposition date:

2009-12-31

Original release date:

2010-10-27

Authors:

Gayen, Anindita; Mukhopadhyay, Chaitali

Citation:

Citation: Gayen, Anindita; Goswami, Sudipto Kishore; Mukhopadhyay, Chaitali. "NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles." Biochim. Biophys. Acta 1808, 127-139 (2011).
PubMed: 20937248

Assembly members:

Assembly members:
Substance_P, polymer, 11 residues, 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Substance_P: RPKPQQFFGLM

Data sets:

assigned_chemical_shifts
- 1H_NMR
conformer_family_coord_set
- ensemble_coordinates

Data type	Count
1H chemical shifts	88

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Substance P	1

Entities:

Entity 1, Substance P 11 residues - Formula weight is not available

1

ARG

PRO

LYS

PRO

GLN

PHE

GLY

LEU

2

MET

Samples:

Substance_P_in_DMPC_CHAPS_GM1_bicelles: Substance P 3.92 mM; DMPC 18.50 mM; CHAPS 74.00 mM; GM1 5.55 mM

DMPC_CHAPS_GM1_bicelles: pH: 5.5; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	Substance_P_in_DMPC_CHAPS_GM1_bicelles	isotropic	DMPC_CHAPS_GM1_bicelles
2D 1H-1H NOESY	Substance_P_in_DMPC_CHAPS_GM1_bicelles	isotropic	DMPC_CHAPS_GM1_bicelles
2D DQF-COSY	Substance_P_in_DMPC_CHAPS_GM1_bicelles	isotropic	DMPC_CHAPS_GM1_bicelles

Software:

X-PLOR NIH, Charles Schwieters - structure solution

NMR spectrometers:

Bruker DRX 500 MHz