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Found 1 Document (0.483 seconds)

BMRB: 30668

6U7S

NMR solution structure of SFTI-1 based plasmin inhibitor

Authors

White, A.M., Harvey, P.J., Durek, T., Craik, D.J.

Assembly

Trypsin inhibitor 1

Entity

1. Trypsin inhibitor 1 (polymer, Thiol state: all disulfide bound), 14 monomers, 1610.897 Da Detail

GRCYKSKPPI CFPD

Formula weight

1610.897 Da

Entity Connection

disulfide 1, covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS11:SG
2	covalent	sing	1:GLY1:N	1:ASP14:C

Source organism

Helianthus annuus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 83.6 %, Completeness (bb): 80.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (143 of 171)	95.7 % (89 of 93)	64.2 % (43 of 67)	100.0 % (11 of 11)
Backbone	80.8 % (63 of 78)	100.0 % (26 of 26)	63.4 % (26 of 41)	100.0 % (11 of 11)
Sidechain	86.8 % (92 of 106)	94.0 % (63 of 67)	74.4 % (29 of 39)
Aromatic	33.3 % (6 of 18)	66.7 % (6 of 9)	0.0 % (0 of 9)
Methyl	100.0 % (4 of 4)	100.0 % (2 of 2)	100.0 % (2 of 2)

1. entity 1

GRCYKSKPPI CFPD

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.5, Details 1.5 mM SFTI-YKK, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	SFTI-YKK	natural abundance		1.5 (±0.2) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6U7S, Strand ID: A Detail

Release date

2020-01-23

Citation

Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides
White, A., de Veer, S., Wu, G., Harvey, P., Yap, K., King, G.J., Swedberg, J.E., Wang, C.K., Law, R., Durek, T., Craik, D.
Angew. Chem Int Ed Engl. (2020), 59, 11273-11277, PubMed 32270580 , DOI 10.1002/anie.202003435 , Abstract

Related entities 1. Trypsin inhibitor 1, : 1 : 1 : 1 : 13 : 16 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30668_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	True (see coordinates for details)
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:CYS:SG	1:11:CYS:SG	oxidized, CA 53.267, CB 45.735 ppm	unknown, CA 52.731 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30668_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	148		100.0 (chain: 1, length: 14)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 14, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 93
  - ¹³C chemical shifts: 43
  - ¹⁵N chemical shifts: 12
- 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	93	89	95.7
¹³C chemical shifts	67	43	64.2
¹⁵N chemical shifts	12	12	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	26	100.0
¹³C chemical shifts	28	14	50.0
¹⁵N chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	63	94.0
¹³C chemical shifts	39	29	74.4
¹⁵N chemical shifts	1	1	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0
¹³C chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	6	66.7
¹³C chemical shifts	9	0	0.0

Keywords BIOSYNTHETIC PROTEIN, Plasmin inhibitor

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Found 1 Document (0.483 seconds)

BMRB: 30668

Sample

Related entities 1. Trypsin inhibitor 1, : 1 : 1 : 1 : 13 : 16 entities Detail

Experiments performed 5 experiments Detail

Instrument

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Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail