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NMR structure with tightly bound water molecules of cytotoxin II (cardiotoxin) from Naja naja oxiana in aqueous solution (major form)
Authors
Dementieva, D.V., Bocharov, E.V., Arseniev, A.S.
Assembly
cytotoxin 2, major form
Entity
1. cytotoxin 2, major form (polymer), 60 monomers, 6636.139 Da Detail

LKCKKLVPLF SKTCPAGKNL CYKMFMVAAP HVPVKRGCID VCPKSSLLVK YVCCNTDKCN


Formula weight
6636.139 Da
Entity Connection
disulfide 4 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1disulfidesing1:CYS3:SG1:CYS21:SG
2disulfidesing1:CYS14:SG1:CYS38:SG
3disulfidesing1:CYS42:SG1:CYS53:SG
4disulfidesing1:CYS54:SG1:CYS59:SG

Source organism
Naja oxiana
Exptl. method
NMR
Refine. method
SIMULATED ANNEALING BY MOLECULAR DYNAMICS IN TORSION ANGLE SPACE
Data set
assigned_chemical_shifts, coupling_constants
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 98.7 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

Total1H
All98.7 % (370 of 375)98.7 % (370 of 375)
Backbone97.4 % (114 of 117)97.4 % (114 of 117)
Sidechain99.2 % (256 of 258)99.2 % (256 of 258)
Aromatic100.0 % (20 of 20)100.0 % (20 of 20)
Methyl100.0 % (33 of 33)100.0 % (33 of 33)

1. cytotoxin 2

LKCKKLVPLF SKTCPAGKNL CYKMFMVAAP HVPVKRGCID VCPKSSLLVK YVCCNTDKCN

Sample

Temperature 303 (±0.5) K, pH 5.5 (±0.1)


#NameIsotope labelingTypeConcentration
1cytotoxin 25.0 mM

Protein Blocks Logo
Calculated from 20 models in PDB: 1CB9, Strand ID: A Detail


Coupling constant
52 J values in 1 lists
Field strength (1H) 600 MHz, Temperature 303 (±0.5) K, pH 5.5 (±0.1) Detail
Release date
1999-11-11
Citation 1
Two forms of cytotoxin II (cardiotoxin) from Naja naja oxiana in aqueous solution: spatial structures with tightly bound water molecules
Dementieva, D.V., Bocharov, E.V., Arseniev, A.S.
Eur. J. Biochem. (1999), 263, 152-162, PubMed 10429199 , DOI: ,
Citation 2
The program XEASY for computer-supported NMR spectral analysis of biological macromolecules
J. Biomol. NMR (1995), 6, 1-10, PubMed 22911575 , DOI 10.1007/BF00417486 ,
Citation 3
Torsion angle dynamics for NMR structure calculation with the new program DYANA
Guntert, P., Mumenthaler, C., Wuthrich, K.
J. Mol. Biol. (1997), 273, 283-298, PubMed 9367762 , DOI 10.1006/jmbi.1997.1284 ,
Citation 4
MOLMOL: a program for display and analysis of macromolecular structures
Koradi, R., Billeter, M., Wuthrich, K.
J. Mol. Graph. (1996), 14, 51-5, 29, PubMed 8744573 , DOI: ,
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    Title CX2_NAJOX Entity Cytotoxin 2
Related entities 1. cytotoxin 2, major form, : 1 : 3 : 1 : 2 : 192 entities Detail
Experiments performed 4 experiments Detail
nullKeywords bound water, cardiotoxin, cis/trans isomerization, cytotoxin II, membrane perturbation