Solution NMR structure of the ternary complex of human ileal bile acid-binding protein with glycocholate and glycochenodeoxycholate
AFTGKFEMES EKNYDEFMKL LGISSDVIEK ARNFKIVTEV QQDGQDFTWS QHYSGGHTMT NKFTVGKESN IQTMGGKTFK ATVQMEGGKL VVNFPNYHQT SEIVGDKLVE VSTIGGVTYE RVSKRLA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.4 % (1434 of 1487) | 97.7 % (753 of 771) | 93.9 % (541 of 576) | 100.0 % (140 of 140) |
Backbone | 99.5 % (756 of 760) | 100.0 % (266 of 266) | 98.9 % (364 of 368) | 100.0 % (126 of 126) |
Sidechain | 94.2 % (792 of 841) | 96.4 % (487 of 505) | 90.4 % (291 of 322) | 100.0 % (14 of 14) |
Aromatic | 75.0 % (102 of 136) | 91.2 % (62 of 68) | 58.2 % (39 of 67) | 100.0 % (1 of 1) |
Methyl | 97.6 % (121 of 124) | 98.4 % (61 of 62) | 96.8 % (60 of 62) |
1. entity 1
AFTGKFEMES EKNYDEFMKL LGISSDVIEK ARNFKIVTEV QQDGQDFTWS QHYSGGHTMT NKFTVGKESN IQTMGGKTFK ATVQMEGGKL VVNFPNYHQT SEIVGDKLVE VSTIGGVTYE RVSKRLASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human ileal bile acid-binding protein | [U-13C; U-15N] | 1.0 mM | |
2 | GLYCOCHOLIC ACID | natural abundance | 1.5 mM | |
3 | GLYCOCHENODEOXYCHOLIC ACID | natural abundance | 1.5 mM | |
4 | potassium phosphate | natural abundance | 20 mM | |
5 | potassium chloride | natural abundance | 50 mM | |
6 | sodium azide | natural abundance | 0.05 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | human ileal bile acid-binding protein | natural abundance | 1.0 mM | |
8 | GLYCOCHOLIC ACID | [U-15N] | 1.5 mM | |
9 | GLYCOCHENODEOXYCHOLIC ACID | [U-15N] | 1.5 mM | |
10 | potassium phosphate | natural abundance | 20 mM | |
11 | potassium chloride | natural abundance | 50 mM | |
12 | sodium azide | natural abundance | 0.05 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | human ileal bile acid-binding protein | natural abundance | 1.0 mM | |
14 | GLYCOCHOLIC ACID | [1',2'-13C] | 1.5 mM | |
15 | GLYCOCHENODEOXYCHOLIC ACID | [1',2'-13C] | 1.5 mM | |
16 | potassium phosphate | natural abundance | 20 mM | |
17 | potassium chloride | natural abundance | 50 mM | |
18 | sodium azide | natural abundance | 0.05 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
19 | human ileal bile acid-binding protein | natural abundance | 1.0 mM | |
20 | GLYCOCHOLIC ACID | [3,4-13C] | 1.5 mM | |
21 | GLYCOCHENODEOXYCHOLIC ACID | [3,4-13C] | 1.5 mM | |
22 | potassium phosphate | natural abundance | 20 mM | |
23 | potassium chloride | natural abundance | 50 mM | |
24 | sodium azide | natural abundance | 0.05 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
25 | human ileal bile acid-binding protein | natural abundance | 1.0 mM | |
26 | GLYCOCHOLIC ACID | [23,24-13C] | 1.5 mM | |
27 | GLYCOCHENODEOXYCHOLIC ACID | [23,24-13C] | 1.5 mM | |
28 | potassium phosphate | natural abundance | 20 mM | |
29 | potassium chloride | natural abundance | 50 mM | |
30 | sodium azide | natural abundance | 0.05 % |