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BMRB: 51072

8S9E

15N, 13C, and 1H resonance assignments of Jarastatin a disintegrin of Bothrops jararaca.

Authors

Vasconcelos, A.A., Succar, B.B., Bartkevihi, L., Zingali, R.B., Almeida, F.C.L.

Assembly

rJast

Entity

1. rJast (polymer, Thiol state: all disulfide bound), 73 monomers, 7752.639 Da Detail

EAGEECDCGT PGNPCCDAAT CKLRPGAQCA EGLCCDQCRF MKEGTVCRRA RGDDMDDYCN GISAGCPRNP FHA

Formula weight

7752.639 Da

Entity Connection

disulfide 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS16:SG
2	disulfide	sing	1:CYS8:SG	1:CYS21:SG
3	disulfide	sing	1:CYS15:SG	1:CYS38:SG
4	disulfide	sing	1:CYS29:SG	1:CYS35:SG
5	disulfide	sing	1:CYS34:SG	1:CYS59:SG
6	disulfide	sing	1:CYS47:SG	1:CYS66:SG

Source organism

Bothrops jararaca

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.9 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.9 % (708 of 746)	94.8 % (368 of 388)	96.8 % (270 of 279)	88.6 % (70 of 79)
Backbone	96.7 % (414 of 428)	96.7 % (145 of 150)	96.7 % (203 of 210)	97.1 % (66 of 68)
Sidechain	93.5 % (357 of 382)	93.7 % (223 of 238)	97.7 % (130 of 133)	36.4 % (4 of 11)
Aromatic	100.0 % (32 of 32)	100.0 % (16 of 16)	100.0 % (16 of 16)
Methyl	92.1 % (35 of 38)	89.5 % (17 of 19)	94.7 % (18 of 19)

1. entity 1

EAGEECDCGT PGNPCCDAAT CKLRPGAQCA EGLCCDQCRF MKEGTVCRRA RGDDMDDYCN GISAGCPRNP FHA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

Release date

2021-08-25

Citation

¹⁵N, ¹³C, and ¹H resonance assignments of Jarastatin: a disintegrin of Bothrops jararaca
Vasconcelos, A.A., Succar, B.B., di Piero, L.B., Kurtenbach, E., Zingali, R.B., Almeida, F.
Biomol. NMR Assign. (2022), 16, 37-40, PubMed 34826102 , DOI 10.1007/s12104-021-10056-1 , Abstract

Related entities 1. rJast, : 1 : 1 : 2 : 244 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

2 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

3 3D HNCACB

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

4 3D CBCACONH

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

5 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

6 3D HNCACO

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

7 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

8 3D (H)CCH-TOCSY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

10 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

11 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

12 3D HNCO

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

13 3D HNCA

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	rJast	[U-100% 13C; U-100% 15N]		800 uM
2	sodium phosphate	natural abundance		5 uM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr51072_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:6:CYS:SG	1:16:CYS:SG	oxidized, CA 53.512, CB 37.729 ppm	oxidized, CA 56.853, CB 48.364 ppm	n/a
1:8:CYS:SG	1:21:CYS:SG	oxidized, CA 57.075, CB 45.095 ppm	oxidized, CA 57.255, CB 45.481 ppm	n/a
1:15:CYS:SG	1:38:CYS:SG	oxidized, CA 54.122, CB 36.459 ppm	oxidized, CA 54.668, CB 35.314 ppm	n/a
1:29:CYS:SG	1:35:CYS:SG	oxidized, CA 53.474, CB 45.9 ppm	oxidized, CA 54.944, CB 45.053 ppm	n/a
1:34:CYS:SG	1:59:CYS:SG	oxidized, CA 56.187, CB 42.24 ppm	oxidized, CA 53.916, CB 37.652 ppm	n/a
1:47:CYS:SG	1:66:CYS:SG	oxidized, CA 54.337, CB 43.702 ppm	oxidized, CA 51.377, CB 40.145 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr51072_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	751		100.0 (chain: 1, length: 73)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 73, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 413
  - ¹³C chemical shifts: 269
  - ¹⁵N chemical shifts: 69
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords NMR, disintegrin, jarastatin, snake venom protein