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BMRB: 27877

6RC7

Inseparable mixture of cytotoxins 2 and 3 Naja kaouthia in major and minor forms

Authors

Dubinnyi, M.A., Dubovskii, P.V.

Assembly

Cytotoxins from snake venom, inseparable mixture

Entity

1. CT3nk (polymer, Thiol state: all disulfide bound), 60 monomers, 6717.130 Da Detail

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID ACPKNSLLVK YVCCNTDRCN

2. CT2nk (polymer, Thiol state: all disulfide bound), 60 monomers, 6745.183 × 2 Da Detail

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID VCPKNSLLVK YVCCNTDRCN

Total weight

20207.496 Da

Max. entity weight

6745.183 Da

Entity Connection

disulfide 12 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS21:SG
2	disulfide	sing	1:CYS14:SG	1:CYS38:SG
3	disulfide	sing	1:CYS42:SG	1:CYS53:SG
4	disulfide	sing	1:CYS54:SG	1:CYS59:SG
5	disulfide	sing	2:CYS3:SG	2:CYS21:SG
6	disulfide	sing	2:CYS14:SG	2:CYS38:SG
7	disulfide	sing	2:CYS42:SG	2:CYS53:SG
8	disulfide	sing	2:CYS54:SG	2:CYS59:SG
9	disulfide	sing	2:CYS3:SG	2:CYS21:SG
10	disulfide	sing	2:CYS14:SG	2:CYS38:SG
11	disulfide	sing	2:CYS42:SG	2:CYS53:SG
12	disulfide	sing	2:CYS54:SG	2:CYS59:SG

Source organism

Naja kaouthia

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 58.3 %, Completeness: 46.5 %, Completeness (bb): 45.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	46.5 % (666 of 1432)	52.1 % (392 of 752)	38.0 % (210 of 552)	50.0 % (64 of 128)
Backbone	45.5 % (320 of 704)	53.4 % (126 of 236)	37.4 % (133 of 356)	54.5 % (61 of 112)
Sidechain	47.2 % (398 of 844)	50.8 % (262 of 516)	42.9 % (134 of 312)	12.5 % (2 of 16)
Aromatic	25.0 % (17 of 68)	50.0 % (17 of 34)	0.0 % (0 of 34)
Methyl	49.2 % (64 of 130)	53.8 % (35 of 65)	44.6 % (29 of 65)

1. CT3nk

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID ACPKNSLLVK YVCCNTDRCN

2. CT2nk

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID VCPKNSLLVK YVCCNTDRCN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±1) K, pH 4.0 (±0.05), Details Inseparable mixture of two cytotoxins in two forms

#	Name	Isotope labeling	Concentration
1	CT3nk_minor	natural abundance	0.6 (±0.1) mM
2	CT2nk_major	natural abundance	2 (±0.3) mM
3	CT2nk_minor	natural abundance	0.4 (±0.1) mM

Chem. Shift Complete2

Sequence coverage: 50.8 %, Completeness: 41.5 %, Completeness (bb): 39.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	41.5 % (1189 of 2864)	49.7 % (748 of 1504)	31.0 % (342 of 1104)	38.7 % (99 of 256)
Backbone	39.4 % (555 of 1408)	51.5 % (243 of 472)	30.5 % (217 of 712)	42.4 % (95 of 224)
Sidechain	42.8 % (723 of 1688)	48.5 % (501 of 1032)	35.1 % (219 of 624)	9.4 % (3 of 32)
Aromatic	21.3 % (29 of 136)	42.6 % (29 of 68)	0.0 % (0 of 68)
Methyl	45.8 % (119 of 260)	52.3 % (68 of 130)	39.2 % (51 of 130)

1. CT3nk

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID ACPKNSLLVK YVCCNTDRCN

2. CT2nk

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID VCPKNSLLVK YVCCNTDRCN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±1) K, pH 4.0 (±0.05), Details Inseparable mixture of two cytotoxins in two forms

#	Name	Isotope labeling	Concentration
1	CT3nk_minor	natural abundance	0.6 (±0.1) mM
2	CT2nk_major	natural abundance	2 (±0.3) mM
3	CT2nk_minor	natural abundance	0.4 (±0.1) mM

Chem. Shift Complete3

Sequence coverage: 53.3 %, Completeness: 40.7 %, Completeness (bb): 38.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	40.7 % (1747 of 4296)	48.9 % (1104 of 2256)	30.2 % (500 of 1656)	37.2 % (143 of 384)
Backbone	38.4 % (811 of 2112)	50.8 % (360 of 708)	29.4 % (314 of 1068)	40.8 % (137 of 336)
Sidechain	42.3 % (1070 of 2532)	47.8 % (740 of 1548)	34.7 % (325 of 936)	10.4 % (5 of 48)
Aromatic	20.1 % (41 of 204)	40.2 % (41 of 102)	0.0 % (0 of 102)
Methyl	47.2 % (184 of 390)	52.3 % (102 of 195)	42.1 % (82 of 195)

1. CT3nk

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID ACPKNSLLVK YVCCNTDRCN

2. CT2nk

LKCNKLIPLA YKTCPAGKNL CYKMFMVSNK TVPVKRGCID VCPKNSLLVK YVCCNTDRCN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±1) K, pH 4.0 (±0.05), Details Inseparable mixture of two cytotoxins in two forms

#	Name	Isotope labeling	Concentration
1	CT3nk_minor	natural abundance	0.6 (±0.1) mM
2	CT2nk_major	natural abundance	2 (±0.3) mM
3	CT2nk_minor	natural abundance	0.4 (±0.1) mM

Release date

2019-04-14

Citation

Inseparable mixture of cytotoxins 2 and 3 Naja kaouthia in major and minor forms
Dubovskii, P.V., Dubinnyi, M.A.
Not known

Related entities 1. CT3nk, : 1 : 1 : 4 : 193 entities Detail

Related entities 2. CT2nk, : 1 : 4 : 1 : 1 : 192 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-1H TOCSY