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BMRB: 18654

2LWZ

NMR Structures of Single-chain Insulin

Authors

Weiss, M.A., Yang, Y.

Assembly

Single-chain Insulin

Entity

1. Single-chain Insulin (polymer), 57 monomers, 6377.142 Da Detail

FVNQHLCGSD LVEALYLVCG ERGFFYTDPT GGGPRRGIVE QCCHSICSLY QLENYCN

Formula weight

6377.142 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.2 %, Completeness: 86.4 %, Completeness (bb): 77.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.4 % (554 of 641)	93.6 % (309 of 330)	76.4 % (191 of 250)	88.5 % (54 of 61)
Backbone	77.5 % (262 of 338)	91.6 % (109 of 119)	64.0 % (105 of 164)	87.3 % (48 of 55)
Sidechain	96.3 % (340 of 353)	94.8 % (200 of 211)	98.5 % (134 of 136)	100.0 % (6 of 6)
Aromatic	95.7 % (67 of 70)	91.4 % (32 of 35)	100.0 % (35 of 35)
Methyl	96.3 % (52 of 54)	92.6 % (25 of 27)	100.0 % (27 of 27)

1. Single-chain Insulin

FVNQHLCGSD LVEALYLVCG ERGFFYTDPT GGGPRRGIVE QCCHSICSLY QLENYCN

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

Protein Blocks Logo

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

Release date

2012-09-06

Citation

Dynamic repair of an amyloidogenic protein: insulin fibrillation is blocked by tethering a nascent alpha-helix
Yang, Y., Wan, Z., Hua, Q., Phillips, N.B., Huang, K., Yeh, I., Liu, Y., Hu, S., Hattier, T., Whittaker, J., Weiss, M.A.
Not known

Related entities 1. Single-chain Insulin, : 1 : 1 : 3 : 176 entities Detail

Interaction partners 1. Single-chain Insulin, : 8 interactors Detail

More details for 8 interactors identified by 8 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

3 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

5 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

6 3D C(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

7 3D H(CCO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

10 4D Time-shared NOESY (4D-N15,C13-edited and 4D-C13,C13-edited NOESY)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Single Chain Insulin	[U-100% 13C; U-100% 15N]		0.9 mM
2	H2O	natural abundance		93 %
3	H2O	natural abundance		7 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18654_2lwz.nef
Input source #2: Coordindates	2lwz.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	None
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)
A:7:CYS:SG	A:43:CYS:SG	oxidized, CA 53.78, CB 47.7 ppm	oxidized, CA 56.95, CB 38.79 ppm	2.021
A:19:CYS:SG	A:56:CYS:SG	oxidized, CA 53.94, CB 36.42 ppm	oxidized, CA 53.24, CB 35.52 ppm	2.02
A:42:CYS:SG	A:47:CYS:SG	oxidized, CA 59.09, CB 38.1 ppm	unknown	2.018

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

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

--------10--------20--------30--------40--------50-------
FVNQHLCGSDLVEALYLVCGERGFFYTDPTGGGPRRGIVEQCCHSICSLYQLENYCN
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FVNQHLCGSDLVEALYLVCGERGFFYTDPTGGGPRRGIVEQCCHSICSLYQLENYCN

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	57	0	0	100.0

Content subtype: combined_18654_2lwz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	559		98.2 (chain: A, length: 57)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1153 (1)	noe	98.2 (chain: A, length: 57)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	108 (108)	.	100.0 (chain: A, length: 57)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 98.2%
- Total number of assignments
  - ¹H chemical shifts: 314
  - ¹³C chemical shifts: 191
  - ¹⁵N chemical shifts: 54
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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: A

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: 57, Sequence coverage: 98.2%
- Total number of restraints: 1153
- Weight of restraints: 1.0 (1153)
- Potential type of restraints: square-well-parabolic (1153)
- Range of distance target values: 2.0, 4.7 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 100.0%
- Total number of restraints: 108
- Total number of restraints per polymer type: 108
- Weight of restraints: 1.0 (108)
- Potential type of restraints: square-well-parabolic (108)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords single chain insulin