BMRB: 6506

Conkunitzin-S1 is the first member of a new Kunitz-type neurotoxin family - Structural and functional characterization

Authors

Bayrhuber, M., Vijayan, V., Ferber, M., Graf, R., Korukottu, J., Olivera, B., Terlau, H., Zweckstetter, M., Becker, S.

Assembly

Conkunitzin-S1

Entity

1. Conkunitzin-S1 (polymer, Thiol state: all disulfide bound), 60 monomers, 6933.592 Da Detail

KDRPSLCDLP ADSGSGTKAE KRIYYNSARK QCLRFDYTGQ GGNENNFRRT YDCQRTCLYT

Formula weight

6933.592 Da

Entity Connection

disulfide 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS7:SG	1:CYS57:SG
2	disulfide	sing	1:CYS32:SG	1:CYS53:SG

Source organism

Conus striatus

Exptl. method

NMR

Refine. method

MOLECULAR DYNAMICS, SIMULATED ANNEALING, TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 79.5 %, Completeness (bb): 94.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	79.5 % (549 of 691)	77.3 % (283 of 366)	80.8 % (210 of 260)	86.2 % (56 of 65)
Backbone	94.9 % (338 of 356)	94.3 % (116 of 123)	95.4 % (167 of 175)	94.8 % (55 of 58)
Sidechain	67.9 % (265 of 390)	68.7 % (167 of 243)	69.3 % (97 of 140)	14.3 % (1 of 7)
Aromatic	18.3 % (11 of 60)	33.3 % (10 of 30)	3.3 % (1 of 30)
Methyl	66.7 % (24 of 36)	77.8 % (14 of 18)	55.6 % (10 of 18)

1. Conkunitzin-S1

KDRPSLCDLP ADSGSGTKAE KRIYYNSARK QCLRFDYTGQ GGNENNFRRT YDCQRTCLYT

Show sample condition

Sample

Temperature 305 K, pH 5.2

#	Name	Isotope labeling	Type	Concentration
1	Conkunitzin-S1	[U-15N; U-13C]		1 mM
2	sodium acetate buffer			100 mM
3	H2O			90 %
4	D2O			10 %

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LACS Plot; CA

Referencing offset: -0.18 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013

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LACS Plot; CB

Referencing offset: -0.18 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013

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LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013

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LACS Plot; CO

Referencing offset: 0.35 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013

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Protein Blocks Logo

Calculated from 20 models in PDB: 2CA7, Strand ID: A Detail

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Release date

2005-08-21

Citation

Conkunitzin-S1 is the first member of a new Kunitz-type neurotoxin family. Structural and functional characterization
Bayrhuber, M., Vijayan, V., Ferber, M., Graf, R., Korukottu, J., Imperial, J., Garrett, J.E., Olivera, B.M., Terlau, H., Zweckstetter, M., Becker, S.
J. Biol. Chem. (2005), 280, 23766-23770, PubMed 15833744 , DOI 10.1074/jbc.C500064200 , Abstract

Related entities 1. Conkunitzin-S1, : 1 : 2 : 2 : 373 entities Detail

Experiments performed 1 experiments Detail