BMRB Entry 6591

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PDB ID: 1mmc
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6591
MolProbity Validation Chart

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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:

On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Chitooligosaccharides by Hevein Domains. NMR Studies of the Structure and Binding Affinity of AcAMP2-Like Peptides with non Natural Napthyl and Fluoroaromatic Residues

Deposition date:

2005-04-12

Original release date:

2005-05-26

Authors:

Chavez, M.; Andreu, Cecilia; Vidal, Paloma; Freire, Felix; Aboitiz, Nuria; Groves, Patrick; Asensio, Juan; Asensio, Gregorio; Muraki, Michiro; Canada, F.; Jimenez-Barbero, Jesus

Citation:

Citation: Chavez, M.; Andreu, Cecilia; Vidal, Paloma; Aboitiz, Nuria; Freire, Felix; Groves, Patrick; Asensio, Juan; Asensio, Gregorio; Muraki, Michiro; Canada, F.; Jimenez-Barbero, Jesus. "On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Oligosaccharides by Proteins: NMR Studies of the Structure and Binding Affinity of AcAMP2-Like Peptides with Non-Natural Napthyl and Fluoroaromatic Residues." Chem. Eur. J. 11, 7060-7074 (2005).
PubMed: 16220560

Assembly members:

Assembly members:
AcAMP2, polymer, 30 residues, 3209 Da.
CTO, non-polymer, 627.593 Da.

Natural source:

Natural source: Common Name: inca wheat Taxonomy ID: 3567 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Amaranthus caudatus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
AcAMP2: VGECVRGRCPSGMCCSQXGX CGKGPKYCGR

Data sets:

assigned_chemical_shifts
- AcAMP2_Pff18_20_shift

Data type	Count
1H chemical shifts	140

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	AcAMP2F18Pff/Y20Pff	1
2	N, N', N''-triacetylchitotriose	2

Entities:

Entity 1, AcAMP2F18Pff/Y20Pff 30 residues - 3209 Da.

1	VAL	GLY	GLU	CYS	VAL	ARG	GLY	ARG	CYS	PRO
2	SER	GLY	MET	CYS	CYS	SER	GLN	PFF	GLY	PFF
3	CYS	GLY	LYS	GLY	PRO	LYS	TYR	CYS	GLY	ARG

Entity 2, N, N', N''-triacetylchitotriose - C24 H41 N3 O16 - 627.593 Da.

1

CTO

Samples:

sample-1: AcAMP2 1 mM; TRIACETYLCHITOTRIOSE 12 mM; Phosphate buffer 20 mM; NaCl 100 mM; H2O 90%; D2O 10%

conditions-1: ionic strength: 0.15 M; pH: 5.6; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
TOCSY	sample-1	not available	conditions-1
NOESY	sample-1	not available	conditions-1

Software:

xwinnmr v3.2 - Data collection

XEASY v1.3.13 - Data analysis

DYANA v1.5 - Structure solution

AMBER v5.0 - Structure refinement

NMR spectrometers:

Bruker AVANCE 800 MHz

1	VAL	GLY	GLU	CYS	VAL	ARG	GLY	ARG	CYS	PRO
2	SER	GLY	MET	CYS	CYS	SER	GLN	PFF	GLY	PFF
3	CYS	GLY	LYS	GLY	PRO	LYS	TYR	CYS	GLY	ARG

1	VAL	GLY	GLU	CYS	VAL	ARG	GLY	ARG	CYS	PRO
2	SER	GLY	MET	CYS	CYS	SER	GLN	PFF	GLY	PFF
3	CYS	GLY	LYS	GLY	PRO	LYS	TYR	CYS	GLY	ARG