BMRBj - BMREntryMaster

	Total	¹H
All	29.8 % (17 of 57)	29.8 % (17 of 57)
Backbone	89.5 % (17 of 19)	89.5 % (17 of 19)
Sidechain	0.0 % (0 of 38)	0.0 % (0 of 38)
Aromatic	0.0 % (0 of 12)	0.0 % (0 of 12)
Methyl	0.0 % (0 of 1)	0.0 % (0 of 1)

1. entity

HXEGKFTSEF X

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Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		1 mM

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Calculated from 20 models in PDB: 2N0N, Strand ID: A Detail

Release date

2015-04-12

Citation

Short Hydrophobic Peptides with Cyclic Constraints Are Potent Glucagon-like Peptide-1 Receptor (GLP-1R) Agonists
Hoang, H.N., Song, K., Hill, T.A., Derksen, D.R., Edmonds, D.J., Kok, W., Limberakis, C., Liras, S., Loria, P.M., Mascitti, V., Mathiowetz, A.M., Mitchell, J.M., Piotrowski, D.W., Price, D.A., Stanton, R.V., Suen, J.Y., Withka, J.M., Griffith, D.A., Fairlie, D.P.
J. Med. Chem. (2015), 58, 4080-4085, PubMed 25839426 , DOI 10.1021/acs.jmedchem.5b00166 , Abstract

Experiments performed 1 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_26537_2n0n.nef
Input source #2: Coordindates	2n0n.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	None
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:HIS:C	1:2:AIB:N	unknown	unknown	n/a
1:2:AIB:C	1:3:GLU:N	unknown	unknown	n/a
1:10:PHE:C	1:11:PH8:N	unknown	unknown	n/a
1:11:PH8:C	1:12:NH2:N	unknown	unknown	n/a
1:5:LYS:NZ	1:9:GLU:CD	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	2	AIB	ALPHA-AMINOISOBUTYRIC ACID	Assigned chemical shifts, Distance restraints, Coordinates
A	11	PH8	5-phenyl-L-norvaline	Assigned chemical shifts, Coordinates
A	12	NH2	AMINO GROUP	Coordinates

Sequence alignments

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

--------10--
HXEGKFTSEFXX
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HXEGKFTSEFXX

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	12	0	0	100.0

Content subtype: combined_26537_2n0n.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	5		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	20		91.7 (chain: A, length: 12)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	57 (1)	noe	66.7 (chain: A, length: 12)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	8 (1)	hbond	50.0 (chain: A, length: 12)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 91.7%
- Total number of assignments
  - ¹H chemical shifts: 20
- 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
11	PH8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	18	28.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	18	90.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	0	0.0

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: 12, Sequence coverage: 66.7%
- Total number of restraints: 57
- Weight of restraints: 1.0 (57)
- Potential type of restraints: square-well-parabolic (57)
- Range of distance target values: 1.75, 3.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 50.0%
  - Total number of restraints: 8
  - Weight of restraints: 1.0 (8)
  - Potential type of restraints: square-well-parabolic (8)
  - Range of distance target values: 1.94, 3.04 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

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BMRB: 26537

Sample

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 4 contents Detail