PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER

(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide

(2S)-2-azanyl-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc

HADDOCK modelling consists of (I) rigid-body docking, (II) a semi-flexible refinement stage,
and (III) final refinement in explicit solvent (final gentle water).
The starting structure is 2MSE. Distance restraints are based on PRE, NOE and CSP.

0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b,
0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS,
5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS,
0.8 mM PE-MCC, 90% H2O/10% D2O

0.2 mM GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride,
20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS,
0.8 mM PE-MCC, 0.4 mM PE-DTPA-Gd, 90% H2O/10% D2O

U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C

Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

Brunger, Adams, Clore, Gros, Nilges and Read