BMRB: 6656

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

Authors

Chavez, M.ISABEL., Andreu, C., Vidal, P., Freire, F., Aboitiz, N., Groves, P., Asensio, J.L., Asensio, G., Muraki, M., Canada, F.JAVIER., Jimenez-Barbero, J.

Assembly

AcAMP2F18Pff/F20Pfff mutant

Entity

1. AcAMP2F18Pff/F20Pfff mutant (polymer, Thiol state: all disulfide bound), 30 monomers, 3209.722 Da Detail

VGECVRGRCP SGMCCSQXGX CGKGPKYCGR

Formula weight

3209.722 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS15:SG
2	disulfide	sing	1:CYS9:SG	1:CYS21:SG
3	disulfide	sing	1:CYS14:SG	1:CYS28:SG

Source organism

Amaranthus caudatus

Exptl. method

NMR

Refine. method

The structures are based on a total 314 cross peaks, 248 NOE-derived distance restraints, and finally 208 distance constraints and 18 come from cys-cys disulfide were used in the final round of calculation

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.3 %, Completeness: 83.0 %, Completeness (bb): 95.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	83.0 % (127 of 153)	83.0 % (127 of 153)
Backbone	95.1 % (58 of 61)	95.1 % (58 of 61)
Sidechain	75.0 % (69 of 92)	75.0 % (69 of 92)
Aromatic	50.0 % (2 of 4)	50.0 % (2 of 4)
Methyl	75.0 % (3 of 4)	75.0 % (3 of 4)

1. AcAMP2

VGECVRGRCP SGMCCSQXGX CGKGPKYCGR

Show sample condition

Sample

Temperature 298 (±0.2) K, pH 5.6 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	AcAMP2			2.0 mM
2	H2O			90 %
3	D2O			10 %

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Protein Blocks Logo

Calculated from 18 models in PDB: 1ZNT, Strand ID: A Detail

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Release date

2005-12-21

Citation 1

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 naphthyl and fluoroaromatic residues
Chavez, M.ISABEL., Andreu, C., Vidal, P., Aboitiz, N., Freire, F., Groves, P., Asensio, J.L., Asensio, G., Muraki, M., Canada, F.JAVIER., Jimenez-Barbero, J.
Chemistry (2005), 11, 7060-7074, PubMed 16220560 , DOI 10.1002/chem.200500367 , Abstract

Show more 5 citaions

Citation 2

H NMR study of the solution structure of Ac-AMP2, a sugar binding antimicrobial protein isolated from Amaranthus caudatus
Martins, J.C., Maes, D., Loris, R., Pepermans, H.A., Wyns, L., Willem, R., Verheyden, P.
J. Mol. Biol. (1996), 258, 322-333, PubMed 8627629 , DOI: , Abstract

Citation 3

The importance of CH/pi interactions to the function of carbohydrate binding proteins
Muraki, M.
Protein Pept. Lett. (2002), 9, 195-209, PubMed 12144516 , Abstract

Citation 4

NMR and modeling studies of protein-carbohydrate interactions: synthesis, three-dimensional structure, and recognition properties of a minimum hevein domain with binding affinity for chitooligosaccharides
Aboitiz, N., Vila-Perello, M., Groves, P., Asensio, J.L., Andreu, D., Canada, F.J., Jimenez-Barbero, J.
Chembiochem. (2004), 5, 1245-1255, PubMed 15368576 , DOI 10.1002/cbic.200400025 , Abstract

Citation 5

NMR investigations of protein-carbohydrate interactions: studies on the relevance of Trp/Tyr variations in lectin binding sites as deduced from titration microcalorimetry and NMR studies on hevein domains. Determination of the NMR structure of the complex between pseudohevein and N,N',N"-triacetylchitotriose
Asensio, J.L., Siebert, H.C., von Der Lieth, C.W., Laynez, J., Bruix, M., Soedjanaamadja, U.M., Beintema, J.J., Canada, F.J., Gabius, H.J., Jimenez-Barbero, J.
Proteins (2000), 40, 218-236, PubMed 10842338 , DOI: , Abstract

Citation 6

Structural basis for chitin recognition by defense proteins: GlcNAc residues are bound in a multivalent fashion by extended binding sites in hevein domains
Asensio, J.L., Canada, F.J., Siebert, H.C., Laynez, J., Poveda, A., Nieto, P.M., Soedjanaamadja, U.M., Gabius, H.J., Jimenez-Barbero, J.
Chem. Biol. (2000), 7, 529-543, PubMed 10903932 , DOI: , Abstract

Hide non-primary 5 citaions

Related entities 1. AcAMP2F18Pff/F20Pfff mutant, : 1 : 4 : 8 entities Detail

Experiments performed 2 experiments Detail