BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	88.7 % (142 of 160)	98.8 % (85 of 86)	73.0 % (46 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	95.8 % (91 of 95)	98.3 % (59 of 60)	91.4 % (32 of 35)
Aromatic	60.0 % (6 of 10)	80.0 % (4 of 5)	40.0 % (2 of 5)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. entity 1

GRATKSIPPR AFPD

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.5, Details 1.5 mM DR12, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DR12	natural abundance		1.5 (±0.2) mM

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Calculated from 20 models in PDB: 6U7U, 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: 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: 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. GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ARG-ALA-PHE-PRO-ASP, entity 1, : 1 : 4 : 19 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30669_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	True (see coordinates for details)
Overall data processing status	Warning

Disulfide bonds

None

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:ALA:CB	2:1:WMH:C	unknown	unknown	n/a
1:11:ALA:CB	2:1:WMH:C1	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	WMH	1-methyl-1H-1,2,3-triazole	Assigned chemical shifts

Content subtype: bmr30669_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	161		100.0 (chain: 1, length: 14), 100.0 (chain: 2, length: 1)
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%
  - Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 101
  - ¹³C chemical shifts: 47
  - ¹⁵N chemical shifts: 13
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	LYS	HZ1	7.525
5	LYS	HZ2	7.525
5	LYS	HZ3	7.525

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	85	98.8
¹³C chemical shifts	63	46	73.0
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	60	59	98.3
¹³C chemical shifts	35	32	91.4
¹⁵N chemical shifts	2	2	100.0

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	4	80.0
¹³C chemical shifts	5	2	40.0

Comp_index_ID	Comp_ID
1	WMH

Keywords BIOSYNTHETIC PROTEIN, Disulfide mimetic, Inhibitor, Triazole

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BMRB: 30669

Sample

Entries sharing articles BMRB: 7 entries Detail

Related entities 1. GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ARG-ALA-PHE-PRO-ASP, entity 1, : 1 : 4 : 19 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 4 contents Detail