BMRB: 25300

Structure of the bee venom toxin melittin with [(C5H5)Ru]+ fragment attached to the tryptophan residue

Authors

Perekalin, D.S., Pavlov, A.A., Novikov, V.V.

Assembly

bee venom toxin melittin with [(C5H5)Ru]+ fragment attached to the tryptophan residue

Entity

1. Ru-melittin (polymer, Thiol state: not present), 26 monomers, 2847.445 Da Detail

GIGAVLKVLT TGLPALISWI KRKRQQ

2. [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene-1,2,3,4-tetrayl]ruthenium (non-polymer), 294.334 Da

Total weight

3141.779 Da

Max. entity weight

2847.445 Da

Source organism

Apis mellifera

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 57.0 %, Completeness (bb): 63.6 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H	13C
All	57.0 % (166 of 291)	82.0 % (137 of 167)	23.4 % (29 of 124)
Backbone	63.6 % (82 of 129)	100.0 % (54 of 54)	37.3 % (28 of 75)
Sidechain	49.2 % (91 of 185)	73.5 % (83 of 113)	11.1 % (8 of 72)
Aromatic	54.5 % (6 of 11)	100.0 % (6 of 6)	0.0 % (0 of 5)
Methyl	43.2 % (19 of 44)	86.4 % (19 of 22)	0.0 % (0 of 22)

1. Ru-melittin

GIGAVLKVLT TGLPALISWI KRKRQQ

Show sample condition

Sample

Solvent system CD3OH, Pressure 1 atm, Temperature 298 (±1) K, pH 7 (±0.3)

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		6 (±1.0) mM
2	CD3OH	natural abundance		100 (±1.0) %

Hide sample codition

Protein Blocks Logo

Calculated from 10 models in PDB: 2MW6, Strand ID: A Detail

---

Release date

2015-06-28

Citation

Selective ruthenium labeling of the tryptophan residue in the bee venom Peptide melittin
Perekalin, D.S., Novikov, V.V., Pavlov, A.A., Ivanov, I.A., Anisimova, N.Y., Kopylov, A.N., Volkov, D.S., Seregina, I.F., Bolshov, M.A., Kudinov, A.R.
Chemistry (2015), 21, 4923-4925, PubMed 25688543 , DOI 10.1002/chem.201406510 , Abstract

Related entities 1. Ru-melittin, : 1 : 10 : 1 : 2 : 9 entities Detail

Experiments performed 4 experiments Detail