BMRBj - BMREntryMaster

Found 1 Document (0.49 seconds)

BMRB: 50886

1JRJ

Exenatide peptide

Authors

Mishra, S.H., Bhavaraju, S.

Assembly

Exenatide peptide

Entity

1. Exenatide peptide (polymer, Thiol state: unknown), 40 monomers, 4185.562 Da Detail

HGEGTFTSDL SKQMEEEAVR LFIEWLKNGG PSSGAPPPSX

Formula weight

4185.562 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 89.0 %, Completeness (bb): 89.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.0 % (388 of 436)	89.9 % (205 of 228)	86.4 % (146 of 169)	94.9 % (37 of 39)
Backbone	89.8 % (203 of 226)	96.2 % (76 of 79)	83.9 % (94 of 112)	94.3 % (33 of 35)
Sidechain	89.8 % (219 of 244)	86.6 % (129 of 149)	94.5 % (86 of 91)	100.0 % (4 of 4)
Aromatic	77.8 % (28 of 36)	77.8 % (14 of 18)	76.5 % (13 of 17)	100.0 % (1 of 1)
Methyl	100.0 % (28 of 28)	100.0 % (14 of 14)	100.0 % (14 of 14)

1. entity 1

HGEGTFTSDL SKQMEEEAVR LFIEWLKNGG PSSGAPPPSX

Show sample condition

Sample

Solvent system 60% H2O/10% D2O/30%TFE, Pressure 1 atm, Temperature 315 K, pH 5.35

#	Name	Isotope labeling	Concentration
1	Exenatide	natural abundance	13.0 mM
2	sodium phosphate	natural abundance	20 mM
3	TFE	[U-99% 2H]	30 % v/v
4	D2O	[U-99% 2H]	10 % v/v
5	H2O	natural abundance	60 % v/v
6	DSS	natural abundance	0.01 mg/mL

Release date

2021-04-09

Citation

Facilitated structure verification of the biopharmaceutical peptide exenatide by 2D heteronuclear NMR maps
Mishra, S.H., Bhavaraju, S., Schmidt, D.R., Carrick, K.L.
J. Pharm. Biomed. Anal. (2021), 203, 114136-114136, PubMed 34087552 , DOI 10.1016/j.jpba.2021.114136 , Abstract

Related entities 1. Exenatide peptide, : 1 : 5 : 35 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50886_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	None
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)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	40	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr50886_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	419		100.0 (chain: 1, length: 40)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 235
  - ¹³C chemical shifts: 146
  - ¹⁵N chemical shifts: 38
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	230	207	90.0
¹³C chemical shifts	169	145	85.8
¹⁵N chemical shifts	40	38	95.0

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Found 1 Document (0.49 seconds)

BMRB: 50886

Sample

Related entities 1. Exenatide peptide, : 1 : 5 : 35 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	79	76	96.2
¹³C chemical shifts	78	59	75.6
¹⁵N chemical shifts	36	34	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	151	131	86.8
¹³C chemical shifts	91	86	94.5
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	14	77.8
¹³C chemical shifts	17	13	76.5
¹⁵N chemical shifts	1	1	100.0