BMRBj - BMREntryMaster

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 5.5, Details 5 mg/mL Design 7.2, 5 % v/v [U-2H] glycerol, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Design 7.2	natural abundance		5 mg/mL
2	glycerol	[U-2H]		5 % v/v

Protein Blocks Logo

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

Release date

2017-12-20

Citation

Comprehensive computational design of ordered peptide macrocycles
Hosseinzadeh, P., Bhardwaj, G., Mulligan, V.K., Shortridge, M.D., Craven, T.W., Pardo-Avila, F., Rettie, S.A., Kim, D.E., Silva, D.A., Ibrahim, Y.M., Webb, I.K., Cort, J.R., Adkins, J.N., Varani, G., Baker, D.
Science (2017), 358, 1461-1466, PubMed 29242347 , DOI 10.1126/science.aap7577 , Abstract

Experiments performed 5 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30364_6bew.nef
Input source #2: Coordindates	6bew.cif
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)
1:1:DHI:C	1:2:PRO:N	unknown	unknown	n/a
1:2:PRO:C	1:3:DAS:N	unknown	unknown	n/a
1:3:DAS:C	1:4:DGN:N	unknown	unknown	n/a
1:4:DGN:C	1:5:DSN:N	unknown	unknown	n/a
1:5:DSN:C	1:6:DGL:N	unknown	unknown	n/a
1:6:DGL:C	1:7:PRO:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	DHI	D-HISTIDINE	Assigned chemical shifts, Coordinates
A	3	DAS	D-ASPARTIC ACID	Assigned chemical shifts, Coordinates
A	4	DGN	D-GLUTAMINE	Assigned chemical shifts, Coordinates
A	5	DSN	D-SERINE	Assigned chemical shifts, Coordinates
A	6	DGL	D-GLUTAMIC ACID	Assigned chemical shifts, Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-------
XPXXXXP
|||||||
XPXXXXP

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	7	0	0	100.0

Content subtype: combined_30364_6bew.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	7		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	43		100.0 (chain: A, length: 7)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	17 (1)	noe	28.6 (chain: A, length: 7)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 7, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 37
  - ¹⁵N chemical shifts: 6
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID
1	DHI
3	DAS
4	DGN
5	DSN
6	DGL

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	14	100.0

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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 7, Sequence coverage: 28.6%
- Total number of restraints: 17
- Weight of restraints: 1.0 (17)
- Potential type of restraints: square-well-parabolic (17)
- Range of distance target values: 3.5, 4.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords DE NOVO PROTEIN, de novo, macrocycle

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 (0.53 seconds)

BMRB: 30364

Sample

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail