BMRBj - BMREntryMaster

	Total	¹H	¹⁵N
All	88.7 % (47 of 53)	91.1 % (41 of 45)	75.0 % (6 of 8)
Backbone	90.5 % (19 of 21)	100.0 % (14 of 14)	71.4 % (5 of 7)
Sidechain	87.5 % (28 of 32)	87.1 % (27 of 31)	100.0 % (1 of 1)
Aromatic	100.0 % (8 of 8)	100.0 % (8 of 8)
Methyl	100.0 % (2 of 2)	100.0 % (2 of 2)

1. entity 1

XNXXDVYCXX KYX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 5.5, Details 5 mg/mL Design 14_ss, 5 % v/v [U-2H] glycerol, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Design 14_ss	natural abundance		5 mg/mL
2	glycerol	[U-2H]		5 % v/v

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Calculated from 20 models in PDB: 6BEU, 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

Entries sharing articles BMRB: 11 entries Detail

  BMRB: 30359 released on 2018-01-02
    Title Solution structure of de novo macrocycle design10.1
  BMRB: 30365 released on 2018-01-02
    Title Solution structure of de novo macrocycle design7.3a
  BMRB: 30366 released on 2018-01-02
    Title Solution structure of de novo macrocycle design7.3a
  BMRB: 30355 released on 2018-01-01
    Title Solution structure of de novo macrocycle Design8.1
  BMRB: 30356 released on 2017-12-20
    Title Solution structure of de novo macrocycle design7.1
  BMRB: 30357 released on 2017-12-20
    Title Solution structure of de novo macrocycle design8.2
  BMRB: 30358 released on 2017-12-20
    Title Solution structure of de novo macrocycle design9.1
  BMRB: 30360 released on 2017-12-20
    Title Solution structure of de novo macrocycle design10.2
  BMRB: 30361 released on 2017-12-20
    Title Solution structure of de novo macrocycle design11_ss
  BMRB: 30362 released on 2017-12-20
    Title Solution structure of de novo macrocycle design12_ss
  BMRB: 30364 released on 2017-12-20
    Title Solution structure of de novo macrocycle design7.2

Experiments performed 5 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30363_6beu.nef
Input source #2: Coordindates	6beu.cif
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	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	True (see coordinates for details)
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:1:DCY:SG	A:8:CYS:SG	unknown	unknown	2.039

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:DCY:C	1:2:ASN:N	unknown	unknown	n/a
1:2:ASN:C	1:3:DVA:N	unknown	unknown	n/a
1:3:DVA:C	1:4:DPR:N	unknown	unknown	n/a
1:4:DPR:C	1:5:ASP:N	unknown	unknown	n/a
1:8:CYS:C	1:9:DPR:N	unknown	unknown	n/a
1:9:DPR:C	1:10:DSG:N	unknown	unknown	n/a
1:10:DSG:C	1:11:LYS:N	unknown	unknown	n/a
1:12:TYR:C	1:13:DVA:N	unknown	unknown	n/a
1:13:DVA:C	1:14:DPR:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	DCY	D-CYSTEINE	Assigned chemical shifts, Coordinates
A	3	DVA	D-VALINE	Assigned chemical shifts, Coordinates
A	4	DPR	D-PROLINE	Assigned chemical shifts, Distance restraints, Coordinates
A	9	DPR	D-PROLINE	Assigned chemical shifts, Distance restraints, Coordinates
A	10	DSG	D-ASPARAGINE	Assigned chemical shifts, Coordinates
A	13	DVA	D-VALINE	Assigned chemical shifts, Coordinates
A	14	DPR	D-PROLINE	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--------10----
XNXXDVYCXXKYXX
||||||||||||||
XNXXDVYCXXKYXX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	14	0	0	100.0

Content subtype: combined_30363_6beu.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	11		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	91		100.0 (chain: A, length: 14)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	86 (1)	noe	71.4 (chain: A, length: 14)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 80
  - ¹⁵N chemical shifts: 11
- 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	DCY
3	DVA
4	DPR
9	DPR
10	DSG
13	DVA
14	DPR

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	45	41	91.1
¹⁵N chemical shifts	8	6	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	14	100.0
¹⁵N chemical shifts	7	5	71.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	27	87.1
¹⁵N chemical shifts	1	1	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	8	8	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 71.4%
- Total number of restraints: 86
- Weight of restraints: 1.0 (86)
- Potential type of restraints: square-well-parabolic (86)
- Range of distance target values: 2.5, 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

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BMRB: 30363

Sample

Entries sharing articles BMRB: 11 entries Detail

Experiments performed 5 experiments Detail

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NMR combined restraints 3 contents Detail