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Found 1 Document (0.56 seconds)

BMRB: 19071

2M5Q

SOLUTION STRUCTURE OF LIPIDATED GLUCAGON ANALOG IN D-TFE

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: 90.0 %, Completeness: 83.9 %, Completeness (bb): 76.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	83.9 % (146 of 174)	83.9 % (146 of 174)
Backbone	76.4 % (42 of 55)	76.4 % (42 of 55)
Sidechain	87.4 % (104 of 119)	87.4 % (104 of 119)
Aromatic	77.3 % (17 of 22)	77.3 % (17 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: 2M5Q, 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

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 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19071_2m5q.nef
Input source #2: Coordindates	2m5q.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
1:29:THR:C	1:30:NH2: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

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	Assigned chemical shifts
B	1	PLM	PALMITIC ACID	Assigned chemical shifts
X	2	AIB	ALPHA-AMINOISOBUTYRIC ACID	Assigned chemical shifts, 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_19071_2m5q.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	169		100.0 (chain: A, length: 2), 100.0 (chain: B, length: 1), 96.7 (chain: X, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	963 (1)	noe	90.0 (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: 100.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
  - Entity_assembly_ID: X, Chain length: 30, Sequence coverage: 96.7%
- Total number of assignments
  - ¹H chemical shifts: 169
- 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)
1	HIS	HE2	8.206

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	186	148	79.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	40	70.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	129	108	83.7

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	17	77.3

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: X, Chain length: 30, Sequence coverage: 90.0%
- Total number of restraints: 913
- Weight of restraints: 1.0 (913)
- Potential type of restraints: square-well-parabolic (913)
- 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

Keywords DIABETES, GLUCAGON, HELIX, LIPIDATED, OBESITY

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Found 1 Document (0.56 seconds)

BMRB: 19071

Sample

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 3 contents Detail