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Found 1 Document (0.97 seconds)

BMRB: 16027

2K91

ENHANCING THE ACTIVITY OF INSULIN BY STEREOSPECIFIC UNFOLDING

Authors

Hua, Q.X., Xu, B., Huang, K., Hu, S.Q., Nakarawa, S., Jia, W.H., Philips, N.F.PHIL., Wittaker, L., Wittaker, J., Katsoyannis, P.G., Weiss, M.A.

Assembly

INSULIN A CHAIN, INSULIN B CHAIN

Entity

1. INSULIN A CHAIN (polymer, Thiol state: all disulfide bound), 21 monomers, 2383.696 Da Detail

GIVEQCCTSI CSLYQLENYC N

2. INSULIN B CHAIN (polymer, Thiol state: all disulfide bound), 30 monomers, 3331.772 Da Detail

FVNQHLCGSD LVEALYLVCG ERGAFYTKPT

Total weight

5715.468 Da

Max. entity weight

3331.772 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

DISTANCE GEOMETRY, SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.1 %, Completeness (bb): 80.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	90.1 % (265 of 294)	90.1 % (265 of 294)
Backbone	80.0 % (84 of 105)	80.0 % (84 of 105)
Sidechain	95.8 % (181 of 189)	95.8 % (181 of 189)
Aromatic	89.3 % (25 of 28)	89.3 % (25 of 28)
Methyl	100.0 % (29 of 29)	100.0 % (29 of 29)

1. INSULIN A CHAIN

GIVEQCCTSI CSLYQLENYC N

2. INSULIN B CHAIN

FVNQHLCGSD LVEALYLVCG ERGAFYTKPT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4, Details 0.5-0.8 mM PROTEIN, 90% H2O/ 10% D2O AND 20% ACETIC ACID

#	Name	Isotope labeling	Concentration
1	INSULIN A CHAIN	natural abundance	0.5-0.8 mM
2	INSULIN B CHAIN	natural abundance	0.5-0.8 mM
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %
5	ACETIC ACID	natural abundance	20 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2K91, Strand ID: A, B Detail

Release date

2009-04-16

Citation

Enhancing the activity of a protein by stereospecific unfolding: conformational life cycle of insulin and its evolutionary origins
Hua, Q.X., Xu, B., Huang, K., Hu, S.Q., Nakarawa, S., Jia, W., Wang, S.H., Wittaker, J., Katsoyannis, P.G., Weiss, M.A.
J. Biol. Chem. (2009), 284, 14586-14596, PubMed 19321436 , DOI 10.1074/jbc.M900085200 , Abstract

Related entities 1. INSULIN A CHAIN, : 1 : 111 : 13 : 7 : 90 entities Detail

Related entities 2. INSULIN B CHAIN, : 1 : 117 : 99 entities Detail

Interaction partners 1. INSULIN A CHAIN, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. INSULIN B CHAIN, : 6 : 1 interactors Detail

More details for 7 interactors identified by 7 citations

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16027_2k91.nef
Input source #2: Coordindates	2k91.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	unknown	2.02
A:7:CYS:SG	B:7:CYS:SG	unknown	unknown	2.022
A:20:CYS:SG	B:19:CYS:SG	unknown	unknown	2.02

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

--------10--------20--------30
FVNQHLCGSDLVEALYLVCGERGAFYTKPT
||||||||||||||||||||||||||||||
FVNQHLCGSDLVEALYLVCGERGAFYTKPT

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_16027_2k91.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	OK	262		95.2 (chain: A, length: 21), 100.0 (chain: B, length: 30)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	766 (1)	noe	100.0 (chain: A, length: 21), 100.0 (chain: B, length: 30)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	34 (1)	hbond	38.1 (chain: A, length: 21), 43.3 (chain: B, length: 30)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	52 (52)	.	95.2 (chain: A, length: 21), 73.3 (chain: B, length: 30)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 95.2%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 262
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
  - Chain_ID: B

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	120	106	88.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	31	72.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	75	97.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	174	156	89.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	50	80.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	112	106	94.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	18	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	17	85.0

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: 100.0%
- Total number of restraints: 765
- Weight of restraints: 1.0 (765)
- Potential type of restraints: square-well-parabolic (765)
- Range of distance target values: 2.15, 6.0 (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_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 38.1%
    - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 43.3%
  - Total number of restraints: 34
  - Weight of restraints: 1.0 (34)
  - Potential type of restraints: square-well-parabolic (34)
  - Range of distance target values: 2.25, 2.7 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 95.2%
  - Entity_assembly_ID: B, Chain length: 30, Sequence coverage: 73.3%
- Total number of restraints: 52
- Total number of restraints per polymer type: 52
- Weight of restraints: 1.0 (52)
- Potential type of restraints: square-well-parabolic (52)
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords HORMONE, INSULIN, MUTANT

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Found 1 Document (0.97 seconds)

BMRB: 16027

Sample

Related entities 1. INSULIN A CHAIN, : 1 : 111 : 13 : 7 : 90 entities Detail

Related entities 2. INSULIN B CHAIN, : 1 : 117 : 99 entities Detail

Interaction partners 1. INSULIN A CHAIN, : 1 : 1 interactors Detail

Interaction partners 2. INSULIN B CHAIN, : 6 : 1 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail