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BMRB: 30755

6X4X

B24Y DKP insulin

Authors

Weiss, M.A., Yang, Y.

Assembly

Insulin chain A, Insulin

Entity

1. Insulin chain A, Insulin, entity 1 (polymer, Thiol state: all disulfide bound), 21 monomers, 2383.696 Da Detail

GIVEQCCTSI CSLYQLENYC N

2. Insulin chain A, Insulin, entity 2 (polymer, Thiol state: all disulfide bound), 30 monomers, 3423.868 Da Detail

FVNQHLCGSD LVEALYLVCG ERGYFYTKPT

Total weight

5807.564 Da

Max. entity weight

3423.868 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS11:SG
2	disulfide	sing	1:CYS7:SG	2:CYS7:SG
3	disulfide	sing	1:CYS20:SG	2:CYS19:SG

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 80.0 %, Completeness (bb): 69.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.0 % (469 of 586)	96.3 % (288 of 299)	60.4 % (139 of 230)	73.7 % (42 of 57)
Backbone	69.7 % (212 of 304)	92.4 % (97 of 105)	53.7 % (80 of 149)	70.0 % (35 of 50)
Sidechain	89.7 % (295 of 329)	98.5 % (191 of 194)	75.8 % (97 of 128)	100.0 % (7 of 7)
Aromatic	71.9 % (46 of 64)	90.6 % (29 of 32)	53.1 % (17 of 32)
Methyl	96.4 % (54 of 56)	100.0 % (28 of 28)	92.9 % (26 of 28)

1. entity 1

GIVEQCCTSI CSLYQLENYC N

2. entity 2

FVNQHLCGSD LVEALYLVCG ERGYFYTKPT

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4, Details 0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM
2	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4, Details 0.5 mM B24DKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	B24DKP	natural abundance		0.5 mM
4	B24DKP	natural abundance		0.5 mM

Release date

2020-07-26

Citation

Evolution of insulin at the edge of foldability and its medical implications
Rege, N.K., Liu, M., Yang, Y., Dhayalan, B., Wickramasinghe, N.P., Chen, Y.S., Rahimi, L., Guo, H., Haataja, L., Sun, J., Ismail-Beigi, F., Phillips, N.B., Arvan, P., Weiss, M.A.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 29618-29628, PubMed 33154160 , DOI 10.1073/pnas.2010908117 , Abstract

Related entities 1. Insulin chain A, Insulin, entity 1, : 1 : 111 : 13 : 7 : 90 entities Detail

Related entities 2. Insulin chain A, Insulin, entity 2, : 1 : 11 : 3 : 201 entities Detail

Interaction partners 1. Insulin chain A, Insulin, entity 1, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. Insulin chain A, Insulin, entity 2, : 6 : 1 interactors Detail

More details for 7 interactors identified by 7 citations

Experiments performed 7 experiments Detail

1 4D NOESY

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM
2	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM

2 3D 13C-EDITED NOESY

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM
2	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM

3 3D CBCA(CO)NH

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM
2	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM
2	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM 13C, 15N B24YDKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM
2	B24YDKP	[U-13C; U-15N]		0.5 (±0.1) mM

6 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4, Details 0.5 mM B24DKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	B24DKP	natural abundance		0.5 mM
4	B24DKP	natural abundance		0.5 mM

7 2D 1H-1H NOESY

Instrument

Bruker AVANCE - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4, Details 0.5 mM B24DKP, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	B24DKP	natural abundance		0.5 mM
4	B24DKP	natural abundance		0.5 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30755_6x4x.nef
Input source #2: Coordindates	6x4x.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:6:CYS:SG	A:11:CYS:SG	unknown, CA 54.63 ppm	unknown	2.019
A:7:CYS:SG	B:28:CYS:SG	oxidized, CA 56.89, CB 38.9 ppm	oxidized, CA 53.92, CB 47.34 ppm	2.025
A:20:CYS:SG	B:40:CYS:SG	oxidized, CA 52.88, CB 35.45 ppm	oxidized, CA 53.95, CB 36.54 ppm	2.021

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-
GIVEQCCTSICSLYQLENYCN
|||||||||||||||||||||
GIVEQCCTSICSLYQLENYCN

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

-------30--------40--------50-
FVNQHLCGSDLVEALYLVCGERGYFYTKPT
||||||||||||||||||||||||||||||
FVNQHLCGSDLVEALYLVCGERGYFYTKPT
--------10--------20--------30

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	21	0	0	100.0
B	B	30	0	0	100.0

Content subtype: combined_30755_6x4x.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_chemical_shifts_1	Warning	469		100.0 (chain: A, length: 21), 100.0 (chain: B, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	808 (1)	noe	100.0 (chain: A, length: 21), 86.7 (chain: B, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	129 (1)	noe	40.0 (chain: B, length: 30)
3	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	10 (1)	hbond	30.0 (chain: B, length: 30)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	81 (81)	.	100.0 (chain: A, length: 21), 86.7 (chain: B, length: 30)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 288
  - ¹³C chemical shifts: 139
  - ¹⁵N chemical shifts: 42
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Redox state of CYS
- 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
  - Chain_ID: B

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: 21, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 86.7%
- Total number of restraints: 808
- Weight of restraints: 1.0 (808)
- Potential type of restraints: square-well-parabolic (808)
- Range of distance target values: 2.25, 4.4 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 40.0%
  - Total number of restraints: 129
  - Weight of restraints: 1.0 (129)
  - Potential type of restraints: square-well-parabolic (129)
  - Range of distance target values: 2.25, 3.9 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
      None
    - Chain_ID: B
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_3
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 30.0%
    - Total number of restraints: 10
    - Weight of restraints: 1.0 (10)
    - Potential type of restraints: square-well-parabolic (10)
    - Range of distance target values: 2.25, 2.55 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
        None
      - Chain_ID: B
    - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 86.7%
- Total number of restraints: 81
- Total number of restraints per polymer type: 81
- Weight of restraints: 1.0 (81)
- Potential type of restraints: square-well-parabolic (81)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords HORMONE