Model structure of oxidized PaDsbA1 and 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine complex
GDDYTAGKEY VELSSPVPVS QPGKIEVVEL FWYGCPHCYA FEPTIVPWSE KLPADVHFVR LPALFGGIWN VHGQMFLTLE SMGVEHDVHN AVFEAIHKEH KKLATPEEMA DFLAGKGVDK EKFLSTYNSF AIKGQMEKAK KLAMAYQVTG VPTMVVNGKY RFDIGSAGGP EETLKLADYL IEKERAAAKK
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS35:SG | 1:CYS38:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 16.1 % (329 of 2040) | 14.8 % (171 of 1154) | 17.8 % (158 of 886) |
Backbone | 9.3 % (87 of 939) | 7.8 % (30 of 385) | 10.3 % (57 of 554) |
Sidechain | 21.5 % (274 of 1275) | 18.5 % (142 of 769) | 26.1 % (132 of 506) |
Aromatic | 2.7 % (6 of 225) | 3.5 % (4 of 114) | 1.8 % (2 of 111) |
Methyl | 98.0 % (200 of 204) | 98.0 % (100 of 102) | 98.0 % (100 of 102) |
1. entity 1
GDDYTAGKEY VELSSPVPVS QPGKIEVVEL FWYGCPHCYA FEPTIVPWSE KLPADVHFVR LPALFGGIWN VHGQMFLTLE SMGVEHDVHN AVFEAIHKEH KKLATPEEMA DFLAGKGVDK EKFLSTYNSF AIKGQMEKAK KLAMAYQVTG VPTMVVNGKY RFDIGSAGGP EETLKLADYL IEKERAAAKKSolvent system 97.3%D2O+1.7%D6-DMSO, Pressure 1 bar, Temperature 298 K, pH 7.4, Details 0.3 mM [U-98% 13C; U-98% 15N] PaDsbA1, 3.3 mM 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine, 97.3%D2O+1.7%D6-DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine | natural abundance | 3.3 mM | |
2 | PaDsbA1 | [U-98% 13C; U-98% 15N] | 0.3 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | sodium phosphate | natural abundance | 50 mM |