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Found 1 Document (0.718 seconds)

BMRB: 19070

2M5P

SOLUTION STRUCTURE OF LIPIDATED GLUCAGON ANALOG IN WATER

Authors

Ward, B.P., Ma, D.

Assembly

GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE

Entity

1. GLUCAGON AIB2-16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE (polymer, Thiol state: not present), 30 monomers, 3441.807 Da Detail

HXQGTFTSDY SKKLDXRRAQ DFVQWLMNTX

2. GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE, entity GGL (non-polymer), 147.129 × 2 Da
3. GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE, entity PLM (non-polymer), 256.424 Da

Total weight

3992.489 Da

Max. entity weight

3441.807 Da

Entity Connection

covalent 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:LYS13:NZ	2:GGL1:CD
2	covalent	sing	2:GGL1:N	2:GGL1:CD
3	covalent	sing	2:GGL1:N	3:PLM1:C1

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 86.7 %, Completeness: 89.1 %, Completeness (bb): 89.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	89.1 % (155 of 174)	89.1 % (155 of 174)
Backbone	89.1 % (49 of 55)	89.1 % (49 of 55)
Sidechain	89.1 % (106 of 119)	89.1 % (106 of 119)
Aromatic	90.9 % (20 of 22)	90.9 % (20 of 22)
Methyl	100.0 % (10 of 10)	100.0 % (10 of 10)

1. GLUCAGON AIB2-16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE

HXQGTFTSDY SKKLDXRRAQ DFVQWLMNTX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.7

#	Name	Isotope labeling	Type	Concentration
1	GLUCAGON AIB2,16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE	natural abundance		0.7 mM
2	sodium phosphate	natural abundance		20 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 2M5P, Strand ID: X Detail

Release date

2013-03-24

Citation

Peptide lipidation stabilizes structure to enhance biological function
Ward, B.P., Ottaway, N.L., Perez-Tilve, D., Ma, D., Gelfanov, V.M., Tschop, M.H., Dimarchi, R.D.
Mol. Metab. (2013), 2, 468-479, PubMed 24327962 , DOI 10.1016/j.molmet.2013.08.008 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 19071 released on 2013-03-24
Title SOLUTION STRUCTURE OF LIPIDATED GLUCAGON ANALOG IN D-TFE

Related entities 1. GLUCAGON AIB2-16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE, : 1 : 31 : 182 entities Detail

Interaction partners 1. GLUCAGON AIB2-16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE, : 6 interactors Detail

More details for 6 interactors identified by 5 citations

Experiments performed 2 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19070_2m5p.nef
Input source #2: Coordindates	2m5p.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:GLN:N	unknown	unknown	n/a
1:15:ASP:C	1:16:AIB:N	unknown	unknown	n/a
1:16:AIB:C	1:17:ARG:N	unknown	unknown	n/a
1:13:LYS:NZ	2:1:GGL:CD	unknown	unknown	n/a
2:1:GGL:N	2:2:GGL:CD	unknown	unknown	n/a
2:2:GGL:N	3:1:PLM:C1	unknown	unknown	n/a
1:29:THR:C	1:30:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	GGL	GAMMA-L-GLUTAMIC ACID	Assigned chemical shifts
A	2	GGL	GAMMA-L-GLUTAMIC ACID	None
B	1	PLM	PALMITIC ACID	Assigned chemical shifts
X	2	AIB	ALPHA-AMINOISOBUTYRIC ACID	Assigned chemical shifts, Distance restraints, Coordinates
X	16	AIB	ALPHA-AMINOISOBUTYRIC ACID	Assigned chemical shifts, Coordinates
X	30	NH2	AMINO GROUP	Coordinates

Sequence alignments

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

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
X	X	30	0	0	100.0

Content subtype: combined_19070_2m5p.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	189		50.0 (chain: A, length: 2), 100.0 (chain: B, length: 1), 93.3 (chain: X, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	613 (1)	noe	86.7 (chain: X, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	12 (1)	hbond	36.7 (chain: X, length: 30)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 2, Sequence coverage: 50.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
  - Entity_assembly_ID: X, Chain length: 30, Sequence coverage: 93.3%
- Total number of assignments
  - ¹H chemical shifts: 189
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
  - Entity_assemble_ID: X
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: X

Comp_index_ID	Comp_ID
1	GGL
2	GGL

Comp_index_ID	Comp_ID
1	PLM

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
12	LYS	HZ1	7.407
12	LYS	HZ2	7.407
12	LYS	HZ3	7.407
13	LYS	HZ1	7.85
13	LYS	HZ2	7.85
13	LYS	HZ3	7.85
17	ARG	HH11	6.877
17	ARG	HH21	6.815
18	ARG	HH11	6.875
18	ARG	HH21	6.749

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	186	162	87.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	52	91.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	129	110	85.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	14	93.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	20	90.9

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: X, Chain length: 30, Sequence coverage: 86.7%
- Total number of restraints: 596
- Weight of restraints: 1.0 (596)
- Potential type of restraints: square-well-parabolic (596)
- Range of distance target values: 2.4, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
    None
  - Chain_ID: B
    None
  - Chain_ID: X
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: X, Chain length: 30, Sequence coverage: 36.7%
  - Total number of restraints: 12
  - Weight of restraints: 1.0 (12)
  - Potential type of restraints: square-well-parabolic (12)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
      None
    - Chain_ID: B
      None
    - Chain_ID: X
  - Distance restraints on contact map

Keywords DIABETES, GLUCAGON, HELIX, LIPIDATED, OBESITY

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Found 1 Document (0.718 seconds)

BMRB: 19070

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. GLUCAGON AIB2-16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE, : 1 : 31 : 182 entities Detail

Interaction partners 1. GLUCAGON AIB2-16 LYS13-GAMMAGLU-GAMMAGLU-C16 AMIDE, : 6 interactors Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail