BMRBj - BMREntryMaster

Found 1 Document (0.42 seconds)

BMRB: 30750

6WQR

NMR solution structure of leech peptide HSTX-I

Authors

Schroeder, C.I., McMahon, K.L.

Assembly

HSTX-I

Entity

1. HSTX-I (polymer, Thiol state: all disulfide bound), 24 monomers, 2624.169 Da Detail

ACKEYWECGA FLFCIEGICV PMIX

Formula weight

2624.169 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS14:SG
2	disulfide	sing	1:CYS8:SG	1:CYS19:SG

Source organism

Haemadipsa sylvestris

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.8 %, Completeness: 77.6 %, Completeness (bb): 76.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.6 % (211 of 272)	93.5 % (130 of 139)	58.2 % (64 of 110)	73.9 % (17 of 23)
Backbone	76.5 % (104 of 136)	95.7 % (45 of 47)	64.2 % (43 of 67)	72.7 % (16 of 22)
Sidechain	81.5 % (128 of 157)	92.4 % (85 of 92)	65.6 % (42 of 64)	100.0 % (1 of 1)
Aromatic	37.5 % (15 of 40)	70.0 % (14 of 20)	0.0 % (0 of 19)	100.0 % (1 of 1)
Methyl	87.5 % (21 of 24)	100.0 % (12 of 12)	75.0 % (9 of 12)

1. entity 1

ACKEYWECGA FLFCIEGICV PMIX

Show sample condition

Sample #1

Solvent system 67% H2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% H2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
1	HSTX-I	natural abundance		2 mg/mL

Sample #2

Solvent system 67% D2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% D2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
2	HSTX-I	natural abundance		2 mg/mL

Protein Blocks Logo

Calculated from 21 models in PDB: 6WQR, Strand ID: A Detail

Release date

2020-05-25

Citation

Pharmacological activity and NMR solution structure of the leech peptide HSTX-I
McMahon, K.L., Tay, B., Deuis, J.R., Tanaka, B.S., Peigneur, S., Jin, A.H., Tytgat, J., Waxman, S.G., Dib-Hajj, S.D., Vetter, I., Schroeder, C.I.
Biochem. Pharmacol. (2020), 114082-114082, PubMed 32524995 , DOI 10.1016/j.bcp.2020.114082 , Abstract

Related entities 1. HSTX-I, : 1 entities Detail

Experiments performed 8 experiments Detail

1 1D

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% H2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% H2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
1	HSTX-I	natural abundance		2 mg/mL

2 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% H2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% H2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
1	HSTX-I	natural abundance		2 mg/mL

3 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% H2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% H2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
1	HSTX-I	natural abundance		2 mg/mL

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% H2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% H2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
1	HSTX-I	natural abundance		2 mg/mL

5 1D

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% D2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% D2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
2	HSTX-I	natural abundance		2 mg/mL

6 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% D2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% D2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
2	HSTX-I	natural abundance		2 mg/mL

7 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% D2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% D2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
2	HSTX-I	natural abundance		2 mg/mL

8 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 67% D2O/33% ACN-d3, Pressure 1 atm, Temperature 298 K, pH 4, Details 2 mg/mL HSTX-I, 67% D2O/33% ACN-d3

#	Name	Isotope labeling	Type	Concentration
2	HSTX-I	natural abundance		2 mg/mL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30750_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)
1:2:CYS:SG	1:14:CYS:SG	oxidized, CA 56.333, CB 43.447 ppm	oxidized, CB 49.188 ppm	n/a
1:8:CYS:SG	1:19:CYS:SG	oxidized, CA 56.478, CB 42.793 ppm	oxidized, CA 55.403, CB 48.241 ppm	n/a

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

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	24	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr30750_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	235		100.0 (chain: 1, length: 24)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 24, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 157
  - ¹³C chemical shifts: 62
  - ¹⁵N chemical shifts: 16
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	131	92.9
¹³C chemical shifts	110	62	56.4
¹⁵N chemical shifts	24	16	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	44	93.6
¹³C chemical shifts	46	20	43.5
¹⁵N chemical shifts	23	15	65.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	94	87	92.6
¹³C chemical shifts	64	42	65.6
¹⁵N chemical shifts	1	1	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	13	100.0
¹³C chemical shifts	13	10	76.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	14	70.0
¹³C chemical shifts	19	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords Disulfide-rich, TOXIN, antiparallel beta-sheet, hydrophobic

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Found 1 Document (0.42 seconds)

BMRB: 30750

Sample #1

Sample #2

Related entities 1. HSTX-I, : 1 entities Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail