Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 1.9
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 70.3 % (392 of 558) | 97.5 % (277 of 284) | 47.3 % (104 of 220) | 20.4 % (11 of 54) |
Backbone | 66.1 % (193 of 292) | 98.0 % (99 of 101) | 62.2 % (89 of 143) | 10.4 % (5 of 48) |
Sidechain | 77.8 % (242 of 311) | 97.3 % (178 of 183) | 47.5 % (58 of 122) | 100.0 % (6 of 6) |
Aromatic | 48.4 % (30 of 62) | 96.8 % (30 of 31) | 0.0 % (0 of 31) | |
Methyl | 60.7 % (34 of 56) | 96.4 % (27 of 28) | 25.0 % (7 of 28) |
1. chain A
GIVEQCCTSI CSLYQLENYC N2. chain B
FVNQHLCGSH LVEALYLVCG ERGFFXTPXTSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 1.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | chain_A | natural abundance | 1.5 mM | |
2 | chain_B | natural abundance | 1.5 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 1.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | chain_A | natural abundance | 1.5 mM | |
2 | chain_B | natural abundance | 1.5 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 1.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | chain_A | natural abundance | 1.5 mM | |
2 | chain_B | natural abundance | 1.5 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25613_2n2v.nef |
Input source #2: Coordindates | 2n2v.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 | True (see coodinates for details) |
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 | 2.016 |
A:7:CYS:SG | B:7:CYS:SG | oxidized, CB 38.817 ppm | oxidized, CB 47.287 ppm | 2.036 |
A:20:CYS:SG | B:19:CYS:SG | oxidized, CB 35.81 ppm | oxidized, CA 54.183, CB 36.283 ppm | 1.985 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
2:25:PHE:C | 2:26:NVA:N | unknown | unknown | n/a |
2:26:NVA:C | 2:27:THR:N | unknown | unknown | n/a |
2:28:PRO:C | 2:29:HIX:N | unknown | unknown | n/a |
2:29:HIX:C | 2:30:THR:N | unknown | unknown | n/a |
2:26:NVA:CD | 2:29:HIX:NE2 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 26 | NVA | NORVALINE | Assigned chemical shifts, Coordinates |
B | 29 | HIX | 3-(1H-1,2,3-triazol-5-yl)-L-alanine | Assigned chemical shifts, Coordinates |
Sequence alignments
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
--------10--------20--------30 FVNQHLCGSHLVEALYLVCGERGFFXTPXT |||||||||||||||||||||||||||||| FVNQHLCGSHLVEALYLVCGERGFFXTPXT
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_25613_2n2v.nef
Assigned chemical shifts
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
--------10--------20--------30 FVNQHLCGSHLVEALYLVCGERGFFXTPXT |||||||||||||||||||||||||||||| FVNQHLCGSHLVEALYLVCGERGFFXTPXT
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 120 | 116 | 96.7 |
13C chemical shifts | 89 | 44 | 49.4 |
15N chemical shifts | 25 | 4 | 16.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 42 | 97.7 |
13C chemical shifts | 42 | 17 | 40.5 |
15N chemical shifts | 21 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 74 | 96.1 |
13C chemical shifts | 47 | 27 | 57.4 |
15N chemical shifts | 4 | 4 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 11 | 11 | 100.0 |
13C chemical shifts | 11 | 4 | 36.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 8 | 8 | 100.0 |
13C chemical shifts | 8 | 0 | 0.0 |
Comp_index_ID | Comp_ID |
---|---|
26 | NVA |
29 | HIX |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 164 | 160 | 97.6 |
13C chemical shifts | 131 | 57 | 43.5 |
15N chemical shifts | 30 | 3 | 10.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 57 | 98.3 |
13C chemical shifts | 56 | 26 | 46.4 |
15N chemical shifts | 27 | 1 | 3.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 106 | 103 | 97.2 |
13C chemical shifts | 75 | 31 | 41.3 |
15N chemical shifts | 3 | 2 | 66.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 17 | 16 | 94.1 |
13C chemical shifts | 17 | 3 | 17.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 21 | 91.3 |
13C chemical shifts | 23 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
--------10--------20--------30 FVNQHLCGSHLVEALYLVCGERGFFXTPXT ||||||||||||||||||||||||| || | FVNQHLCGSHLVEALYLVCGERGFF.TP.T
--------10--------20- GIVEQCCTSICSLYQLENYCN ||| ||| ||| |||| .IVE.CCT...SLY.LENY --------10---------
--------10--------20- GIVEQCCTSICSLYQLENYCN ||| ||| ||| |||| .IVE.CCT...SLY.LENY --------10---------
Dihedral angle restraints
--------10--------20- GIVEQCCTSICSLYQLENYCN |||||||||||||||||||| .IVEQCCTSICSLYQLENYCN
--------10--------20--------30 FVNQHLCGSHLVEALYLVCGERGFFXTPXT ||| |||||||||||||| FVN.HLCGSHLVEALYLV --------10--------