The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22
MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ GVDDAFYTLV REIRKHKEK
Polymer type: polypeptide(L)
Total | 1H | 15N | |
---|---|---|---|
All | 30.7 % (369 of 1201) | 20.3 % (208 of 1023) | 90.4 % (161 of 178) |
Backbone | 65.9 % (336 of 510) | 50.7 % (175 of 345) | 97.6 % (161 of 165) |
Sidechain | 4.8 % (33 of 691) | 4.9 % (33 of 678) | 0.0 % (0 of 13) |
Aromatic | 0.0 % (0 of 70) | 0.0 % (0 of 70) | |
Methyl | 10.5 % (10 of 95) | 10.5 % (10 of 95) |
1. entity 1
MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ GVDDAFYTLV REIRKHKEKSolvent system 95% H2O/5% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM nature abundance sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KRAS | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | E22 | natural abundance | 1.0 mM | |
3 | DTT | [U-99% 2H] | 5 mM | |
4 | DSS | [U-99% 2H] | 10 uM | |
5 | sodium phosphate | nature abundance | 25 mM | |
6 | sodium chloride | natural abundance | 50 mM | |
7 | MAGNESIUM ION | natural abundance | 5 mM |
Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRas, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | E22 | natural abundance | 1.0 mM | |
9 | DTT | [U-99% 2H] | 5 mM | |
10 | DSS | [U-99% 2H] | 10 uM | |
11 | sodium phosphate | natural abundance | 25 mM | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | MAGNESIUM ION | natural abundance | 5 mM | |
14 | KRas | [U-99% 13C; U-99% 15N] | 0.8 mM |