BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	86.8 % (138 of 159)	96.4 % (81 of 84)	71.9 % (46 of 64)	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	92.6 % (87 of 94)	94.8 % (55 of 58)	88.9 % (32 of 36)
Aromatic	30.0 % (3 of 10)	40.0 % (2 of 5)	20.0 % (1 of 5)
Methyl	100.0 % (14 of 14)	100.0 % (7 of 7)	100.0 % (7 of 7)

1. entity 1

GRATKSIPPI 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 DR10, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DR10	natural abundance		1.5 (±0.2) mM

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Calculated from 20 models in PDB: 6U24, 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. GLY-ARG-AZH-THR-LYS-SER-ILE-PRO-PRO-ILE-PRG-PHE-PRO-ASP, entity 1, : 1 : 2 : 15 : 10 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30654_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: bmr30654_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	160		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: 12
- 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	7.552
5	LYS	HZ2	7.552
5	LYS	HZ3	7.552

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	84	81	96.4
¹³C chemical shifts	64	46	71.9
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	58	55	94.8
¹³C chemical shifts	36	32	88.9
¹⁵N chemical shifts	1	1	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	7	100.0
¹³C chemical shifts	7	7	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	2	40.0
¹³C chemical shifts	5	1	20.0

Comp_index_ID	Comp_ID
1	WMH

Keywords BIOSYNTHETIC PROTEIN, Disulfide mimetic, Inhibitor, Triazole

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BMRB: 30654

Sample

Related entities 1. GLY-ARG-AZH-THR-LYS-SER-ILE-PRO-PRO-ILE-PRG-PHE-PRO-ASP, entity 1, : 1 : 2 : 15 : 10 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 4 contents Detail