BMRBj - BMREntryMaster

Found 1 Document (1.94 seconds)

BMRB: 6627

1ZNU

Structure of cyclotide Kalata B1 in DPC micelles solution

Authors

Shenkarev, Z.O., Nadezhdin, K.D.

Assembly

Kalata B1

Entity

1. Kalata B1 (polymer, Thiol state: all disulfide bound), 29 monomers, 2916.335 Da Detail

CGETCVGGTC NTPGCTCSWP VCTRNGLPV

Formula weight

2916.335 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS15:SG
2	disulfide	sing	1:CYS5:SG	1:CYS17:SG
3	disulfide	sing	1:CYS10:SG	1:CYS22:SG

Source organism

Oldenlandia affinis

Exptl. method

NMR

Refine. method

simulated annealing in torsion angle space

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 57.3 %, Completeness (bb): 43.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	57.3 % (145 of 253)	100.0 % (143 of 143)	1.8 % (2 of 110)
Backbone	43.7 % (62 of 142)	100.0 % (60 of 60)	2.4 % (2 of 82)
Sidechain	61.5 % (83 of 135)	100.0 % (83 of 83)	0.0 % (0 of 52)
Aromatic	54.5 % (6 of 11)	100.0 % (6 of 6)	0.0 % (0 of 5)
Methyl	50.0 % (13 of 26)	100.0 % (13 of 13)	0.0 % (0 of 13)

1. Kalata B1

CGETCVGGTC NTPGCTCSWP VCTRNGLPV

Show sample condition

Sample

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 71.3 %, Completeness (bb): 62.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	71.3 % (361 of 506)	88.8 % (254 of 286)	48.6 % (107 of 220)
Backbone	62.3 % (177 of 284)	80.8 % (97 of 120)	48.8 % (80 of 164)
Sidechain	77.0 % (208 of 270)	94.6 % (157 of 166)	49.0 % (51 of 104)
Aromatic	72.7 % (16 of 22)	91.7 % (11 of 12)	50.0 % (5 of 10)
Methyl	75.0 % (39 of 52)	100.0 % (26 of 26)	50.0 % (13 of 26)

1. Kalata B1

CGETCVGGTC NTPGCTCSWP VCTRNGLPV

Show sample condition

Sample

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 1ZNU, Strand ID: A Detail

Coupling constant

100 J values in 2 lists
Temperature 313 (±1) K, pH 2.8 (±0.1) Detail

Release date

2006-08-06

Citation

Conformation and mode of membrane interaction in cyclotides. Spatial structure of kalata B1 bound to a dodecylphosphocholine micelle
Shenkarev, Z.O., Nadezhdin, K.D., Sobol, V.A., Sobol, A.G., Skjeldal, L., Arseniev, A.S.
FEBS J. (2006), 273, 2658-2672, PubMed 16817894 , DOI 10.1111/j.1742-4658.2006.05282.x , Abstract

Related entities 1. Kalata B1, : 1 : 2 : 14 : 77 entities Detail

Experiments performed 9 experiments Detail

1 2D NOESY

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

2 2D TOCSY

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

3 DQF COSY

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

4 1H13C HSQC

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

5 HMBC

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

6 NOESY - infit

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

7 COSY -acme

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

8 long-range band selective HMQC

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

9 quantitative J correlation

Instrument

#1 Model Varian UNITY (600 MHz)

#2 Model Bruker DRX (500 MHz)

Sample #1

Temperature 313 (±1) K, pH 2.8 (±0.1), Details DPC micelles P:D=1.60

#	Name	Isotope labeling	Type	Concentration
1	Kalata B1		protein	3.6 mM
2	DPC	[U-98% 2D]	lipid	216 mM
3	D2O		solvent	10 %
4	H2O		solvent	90 %

Sample #2

Temperature 313 (±1) K, pH 2.8 (±0.1), Details D2O 100%

#	Name	Isotope labeling	Type	Concentration
5	Kalata B1		protein	3.6 mM
6	D2O		solvent	100 %

nullKeywords Cyclotide, cystine knot, DPC micelle, knottin, antimicrobial peptide, cysteine knot

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Found 1 Document (1.94 seconds)

BMRB: 6627

Sample

Sample

Related entities 1. Kalata B1, : 1 : 2 : 14 : 77 entities Detail

Experiments performed 9 experiments Detail

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