BMRBj - BMREntryMaster

Found 1 Document (0.522 seconds)

BMRB: 30666

6U7Q

NMR solution structure of SFTI-R10

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, 1576.841 Da Detail

GRCTKSIPPR CFPD

Formula weight

1576.841 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 annealingtorsion angle dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 88.3 %, Completeness (bb): 82.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.3 % (143 of 162)	100.0 % (88 of 88)	69.8 % (44 of 63)	100.0 % (11 of 11)
Backbone	82.1 % (64 of 78)	100.0 % (26 of 26)	65.9 % (27 of 41)	100.0 % (11 of 11)
Sidechain	94.8 % (92 of 97)	100.0 % (62 of 62)	85.7 % (30 of 35)
Aromatic	50.0 % (5 of 10)	100.0 % (5 of 5)	0.0 % (0 of 5)
Methyl	100.0 % (6 of 6)	100.0 % (3 of 3)	100.0 % (3 of 3)

1. entity 1

GRCTKSIPPR 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-R10, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	SFTI-R10	natural abundance		1.5 (±0.2) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6U7Q, 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

Entries sharing articles BMRB: 7 entries Detail

  BMRB: 30729 released on 2020-06-22
    Title NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1
  BMRB: 30654 released on 2020-01-23
    Title NMR solution structure of triazole bridged SFTI-1
  BMRB: 30668 released on 2020-01-23
    Title NMR solution structure of SFTI-1 based plasmin inhibitor
  BMRB: 30669 released on 2020-01-23
    Title NMR solution structure of triazole bridged matriptase inhibitor
  BMRB: 30670 released on 2020-01-23
    Title NMR solution structure of a triazole bridged KLK7 inhibitor
  BMRB: 30671 released on 2020-01-23
    Title NMR solution structure of triazole bridged plasmin inhibitor
  BMRB: 30667 released on 2019-09-26
    Title NMR solution structure of SFTI1 based KLK7 protease inhibitor

Related entities 1. Trypsin inhibitor 1, : 1 : 15 : 16 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

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 52.966, CB 46.611 ppm	oxidized, CA 52.789, CB 44.254 ppm	n/a

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	155		100.0 (chain: 1, length: 14)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	LYS	HZ1	7.536
5	LYS	HZ2	7.536
5	LYS	HZ3	7.536
5	LYS	NZ	112.598

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	88	88	100.0
¹³C chemical shifts	63	44	69.8
¹⁵N chemical shifts	13	13	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	62	62	100.0
¹³C chemical shifts	35	30	85.7
¹⁵N chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	3	3	100.0
¹³C chemical shifts	3	3	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0
¹³C chemical shifts	5	0	0.0

Keywords BIOSYNTHETIC PROTEIN, Inhibitor

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30666_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

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.522 seconds)

BMRB: 30666

Sample

Entries sharing articles BMRB: 7 entries Detail

Related entities 1. Trypsin inhibitor 1, : 1 : 15 : 16 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail