B24Y DKP insulin
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 |
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 N2. entity 2
FVNQHLCGSD LVEALYLVCG ERGYFYTKPTSolvent 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 |
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 |
Bruker AVANCE - 700 MHz
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 |
Bruker AVANCE - 700 MHz
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 |
Bruker AVANCE - 700 MHz
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 |
Bruker AVANCE - 700 MHz
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 |
Bruker AVANCE - 700 MHz
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 |
Bruker AVANCE - 700 MHz
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 |
Bruker AVANCE - 700 MHz
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 |
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)
NoneNon-standard residues
NoneSequence alignments
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
-------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
Assigned chemical shifts
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
-------30--------40--------50- FVNQHLCGSDLVEALYLVCGERGYFYTKPT |||||||||||||||||||||||||||||| FVNQHLCGSDLVEALYLVCGERGYFYTKPT
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 120 | 115 | 95.8 |
13C chemical shifts | 89 | 65 | 73.0 |
15N chemical shifts | 25 | 20 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 38 | 88.4 |
13C chemical shifts | 42 | 20 | 47.6 |
15N chemical shifts | 21 | 16 | 76.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 77 | 100.0 |
13C chemical shifts | 47 | 45 | 95.7 |
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 | 11 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 8 | 8 | 100.0 |
13C chemical shifts | 8 | 8 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 179 | 173 | 96.6 |
13C chemical shifts | 141 | 74 | 52.5 |
15N chemical shifts | 32 | 22 | 68.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 59 | 95.2 |
13C chemical shifts | 60 | 22 | 36.7 |
15N chemical shifts | 29 | 19 | 65.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 117 | 114 | 97.4 |
13C chemical shifts | 81 | 52 | 64.2 |
15N chemical shifts | 3 | 3 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 17 | 17 | 100.0 |
13C chemical shifts | 17 | 15 | 88.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 24 | 21 | 87.5 |
13C chemical shifts | 24 | 9 | 37.5 |
Covalent bonds
Distance restraints
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
-------30--------40--------50- FVNQHLCGSDLVEALYLVCGERGYFYTKPT |||||||||||||||||||| ||||| | FVNQHLCGSDLVEALYLVCG.RGYFY...T
Dihedral angle restraints
--------10--------20- GIVEQCCTSICSLYQLENYCN ||||||||||||||||||||| GIVEQCCTSICSLYQLENYCN
-------30--------40--------50- FVNQHLCGSDLVEALYLVCGERGYFYTKPT |||||||||||||||||||||||||| .VNQHLCGSDLVEALYLVCGERGYFYT -------30--------40--------