BMRBj - BMREntryMaster

Found 1 Document (0.434 seconds)

BMRB: 30667

6U7R

NMR solution structure of SFTI1 based KLK7 protease 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, 1536.814 Da Detail

GKCLFSNPPI CFPN

Formula weight

1536.814 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS11:SG

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: 81.7 %, Completeness (bb): 83.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.7 % (138 of 169)	91.1 % (82 of 90)	65.2 % (43 of 66)	100.0 % (13 of 13)
Backbone	83.3 % (65 of 78)	100.0 % (26 of 26)	68.3 % (28 of 41)	100.0 % (11 of 11)
Sidechain	82.7 % (86 of 104)	87.5 % (56 of 64)	73.7 % (28 of 38)	100.0 % (2 of 2)
Aromatic	10.0 % (2 of 20)	20.0 % (2 of 10)	0.0 % (0 of 10)
Methyl	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity 1

GKCLFSNPPI CFPN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.5 mM SFTI-KLK7, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	SFTI-KLK7	natural abundance		1.5 (±0.2) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6U7R, Strand ID: A Detail

Release date

2019-09-26

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: 30666 released on 2020-01-23
    Title NMR solution structure of SFTI-R10
  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

Related entities 1. Trypsin inhibitor 1, : 1 : 1 : 17 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 53.252, CB 45.846 ppm	oxidized, CA 52.633, CB 44.572 ppm	n/a

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	149		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)
2	LYS	HZ1	7.533
2	LYS	HZ2	7.533
2	LYS	HZ3	7.533
2	LYS	NZ	112.657

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	90	82	91.1
¹³C chemical shifts	66	42	63.6
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	64	56	87.5
¹³C chemical shifts	38	28	73.7
¹⁵N chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	2	20.0
¹³C chemical shifts	10	0	0.0

Keywords BIOSYNTHETIC PROTEIN, KLK7 inhibitor

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30667_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	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 (0.434 seconds)

BMRB: 30667

Sample

Entries sharing articles BMRB: 7 entries Detail

Related entities 1. Trypsin inhibitor 1, : 1 : 1 : 17 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail