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BMRB: 17803

2LGB

Human Insulin Mutant A22Gly-B31Arg

Authors

Bocian, W., Kozerski, L.

Assembly

InsulinGR

Entity

1. InsulinGR 1 (polymer, Thiol state: all disulfide bound), 22 monomers, 2440.748 Da Detail

GIVEQCCTSI CSLYQLENYC NG

2. InsulinGR 2 (polymer, Thiol state: all disulfide bound), 31 monomers, 3586.105 Da Detail

FVNQHLCGSH LVEALYLVCG ERGFFYTPKT R

Total weight

6026.853 Da

Max. entity weight

3586.105 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

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 81.4 %, Completeness (bb): 77.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	81.4 % (451 of 554)	96.2 % (302 of 314)	62.1 % (149 of 240)
Backbone	77.3 % (204 of 264)	96.4 % (106 of 110)	63.6 % (98 of 154)
Sidechain	86.1 % (291 of 338)	96.1 % (196 of 204)	70.9 % (95 of 134)
Aromatic	48.6 % (34 of 70)	97.1 % (34 of 35)	0.0 % (0 of 35)
Methyl	98.2 % (55 of 56)	96.4 % (27 of 28)	100.0 % (28 of 28)

1. InsulinGR 1

GIVEQCCTSI CSLYQLENYC NG

2. InsulinGR 2

FVNQHLCGSH LVEALYLVCG ERGFFYTPKT R

Show sample condition

Sample #1

Solvent system 65% H2O / 35% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5

#	Name	Isotope labeling	Concentration
1	InsulinGR 1	natural abundance	2.0 ~ 3.0 mM
2	InsulinGR 2	natural abundance	2.0 ~ 3.0 mM
3	H2O	natural abundance	65 %
4	CD3CN	natural abundance	35 %

Sample #2

Solvent system 65% D2O / 35% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5

#	Name	Isotope labeling	Concentration
5	InsulinGR 1	natural abundance	2.0 ~ 3.0 mM
6	InsulinGR 2	natural abundance	2.0 ~ 3.0 mM
7	D2O	natural abundance	65 %
8	CD3CN	natural abundance	35 %

Protein Blocks Logo

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

Release date

2012-04-08

Citation

Recombinant A22(G)-B31 (R)-human insulin. A22 addition introduces conformational mobility in B chain C-terminus
Borowicz, P., Bednarek, E., Bocian, W., Sitkowski, J., Jaworska, B., Mikolajczyk, J., Glabski, T., Stadnik, D., Surmacz, W., Bogiel, M., Kozerski, L.
J. Biomol. NMR (2012), 52, 365-370, PubMed 22350952 , DOI 10.1007/s10858-012-9612-y , Abstract

Related entities 1. InsulinGR 1, : 1 : 1 : 117 : 102 entities Detail

Related entities 2. InsulinGR 2, : 1 : 27 : 6 : 97 : 85 entities Detail

Interaction partners 1. InsulinGR 1, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. InsulinGR 2, : 6 : 1 interactors Detail

More details for 7 interactors identified by 7 citations

Experiments performed 4 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17803_2lgb.nef
Input source #2: Coordindates	2lgb.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	Error

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 54.548 ppm	unknown, CA 52.917 ppm	2.026
A:7:CYS:SG	B:107:CYS:SG	unknown, CA 57.111 ppm	unknown, CA 54.116 ppm	2.043
A:20:CYS:SG	B:119:CYS:SG	oxidized, CA 54.523, CB 36.967 ppm	oxidized, CA 54.674, CB 36.674 ppm	2.038

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--
GIVEQCCTSICSLYQLENYCNG
||||||||||||||||||||||
GIVEQCCTSICSLYQLENYCNG

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

-------110-------120-------130-
FVNQHLCGSHLVEALYLVCGERGFFYTPKTR
|||||||||||||||||||||||||||||||
FVNQHLCGSHLVEALYLVCGERGFFYTPKTR
--------10--------20--------30-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	22	0	0	100.0
B	B	31	0	0	100.0

Content subtype: combined_17803_2lgb.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	453		100.0 (chain: A, length: 22), 100.0 (chain: B, length: 31)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	247 (247)	.	100.0 (chain: A, length: 22), 74.2 (chain: B, length: 31)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 31, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 308
  - ¹³C chemical shifts: 145
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Redox state of CYS
- Peptide bond of PRO
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	123	122	99.2
¹³C chemical shifts	91	55	60.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	46	45	97.8
¹³C chemical shifts	44	20	45.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	77	100.0
¹³C chemical shifts	47	35	74.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0
¹³C chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	191	186	97.4
¹³C chemical shifts	149	90	60.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	63	98.4
¹³C chemical shifts	62	31	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	127	123	96.9
¹³C chemical shifts	87	59	67.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	17	100.0
¹³C chemical shifts	17	17	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	26	96.3
¹³C chemical shifts	27	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 31, Sequence coverage: 74.2%
- Total number of restraints: 247
- Total number of restraints per polymer type: 247
- Weight of restraints: 1.0 (247)
- Potential type of restraints: square-well-parabolic (247)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords NMR structure, Recombinant A22G-B31R human insulin, water/acetonitrile solvent, Hormone, Human Insulin, mutant, water/acetonitrile solution

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Found 1 Document (0.985 seconds)

BMRB: 17803

Sample #1

Sample #2

Related entities 1. InsulinGR 1, : 1 : 1 : 117 : 102 entities Detail

Related entities 2. InsulinGR 2, : 1 : 27 : 6 : 97 : 85 entities Detail

Interaction partners 1. InsulinGR 1, : 1 : 1 interactors Detail

Interaction partners 2. InsulinGR 2, : 6 : 1 interactors Detail

Experiments performed 4 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail