NMR Structure of Proinsulin
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.2 % (823 of 966) | 93.0 % (466 of 501) | 73.4 % (273 of 372) | 90.3 % (84 of 93) |
Backbone | 78.8 % (402 of 510) | 93.9 % (169 of 180) | 64.4 % (159 of 247) | 89.2 % (74 of 83) |
Sidechain | 93.0 % (494 of 531) | 92.5 % (297 of 321) | 93.5 % (187 of 200) | 100.0 % (10 of 10) |
Aromatic | 78.8 % (52 of 66) | 84.8 % (28 of 33) | 72.7 % (24 of 33) | |
Methyl | 98.9 % (93 of 94) | 97.9 % (46 of 47) | 100.0 % (47 of 47) |
1. Proinsulin
FVNQHLCGSD LVEALYLVCG ERGFFYTKPT RREAEDLQVG QVELGGGPGA GSLQPLALEG SLQKRGIVEQ CCTSICSLYQ LENYCNSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker MSL - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | proinsulin | [U-100% 13C; U-100% 15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16608_2kqp.nef |
Input source #2: Coordindates | 2kqp.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:72:CYS:SG | unknown, CA 53.94 ppm | oxidized, CB 39.17 ppm | 2.023 |
A:19:CYS:SG | A:85:CYS:SG | oxidized, CA 54.22, CB 36.4 ppm | oxidized, CA 53.44, CB 35.64 ppm | 2.02 |
A:71:CYS:SG | A:76:CYS:SG | oxidized, CB 38.69 ppm | oxidized, CB 37.8 ppm | 2.02 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80------ FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 86 | 0 | 0 | 100.0 |
Content subtype: combined_16608_2kqp.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80------ FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 501 | 476 | 95.0 |
13C chemical shifts | 372 | 271 | 72.8 |
15N chemical shifts | 97 | 83 | 85.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 180 | 171 | 95.0 |
13C chemical shifts | 172 | 83 | 48.3 |
15N chemical shifts | 83 | 73 | 88.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 321 | 305 | 95.0 |
13C chemical shifts | 200 | 188 | 94.0 |
15N chemical shifts | 14 | 10 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 46 | 97.9 |
13C chemical shifts | 47 | 47 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 33 | 28 | 84.8 |
13C chemical shifts | 33 | 24 | 72.7 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80------ FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80------ FVNQHLCGSDLVEALYLVCGERGFFYTKPTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN |||||||||||||||||||||||||||| |||||||||||| |||||||||||||||||||| FVNQHLCGSDLVEALYLVCGERGFFYTK........................LQPLALEGSLQK..IVEQCCTSICSLYQLENYCN