BMRBj - BMREntryMaster

	Total	¹H
All	33.3 % (15 of 45)	33.3 % (15 of 45)
Backbone	88.2 % (15 of 17)	88.2 % (15 of 17)
Sidechain	0.0 % (0 of 28)	0.0 % (0 of 28)
Aromatic	0.0 % (0 of 12)	0.0 % (0 of 12)
Methyl	0.0 % (0 of 1)	0.0 % (0 of 1)

1. entity

HXEGXFTSDF X

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Sample

Solvent system DMSO, 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 15 models in PDB: 2N0I, 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_26538_2n0i.nef
Input source #2: Coordindates	2n0i.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	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:2:KCY:SD	1:5:HCS:SD	unknown	unknown	n/a

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:KCY:N	unknown	unknown	n/a
1:2:KCY:C	1:3:GLU:N	unknown	unknown	n/a
1:4:GLY:C	1:5:HCS:N	unknown	unknown	n/a
1:5:HCS:C	1:6:PHE: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

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	2	KCY	D-homocysteine	Assigned chemical shifts, Coordinates
A	5	HCS	2-AMINO-4-MERCAPTO-BUTYRIC ACID	Assigned chemical shifts, 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--
HXEGXFTSDFXX
||||||||||||
HXEGXFTSDFXX

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_26538_2n0i.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_chem_shift_list_1	Warning	21		91.7 (chain: A, length: 12)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	29 (1)	noe	66.7 (chain: A, length: 12)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	2 (1)	hbond	16.7 (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: 21
- 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
2	KCY
5	HCS
11	PH8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	15	31.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	15	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	30	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1	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: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 66.7%
- Total number of restraints: 29
- Weight of restraints: 1.0 (29)
- Potential type of restraints: square-well-parabolic (29)
- Range of distance target values: 1.35, 3.0 (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: 16.7%
  - Total number of restraints: 2
  - Weight of restraints: 1.0 (2)
  - Potential type of restraints: square-well-parabolic (2)
  - Range of distance target values: 1.94, 2.94 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

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BMRB: 26538

Sample

Experiments performed 1 experiments Detail

Instrument

Sample

NMR combined restraints 4 contents Detail