BMRB: 30048

Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I)

Authors

Dutta, K., Vasquez-Del Carpio, R., Aggarwal, A.K., Reddy, E.P.

Assembly

Serine/threonine-protein kinase B-raf (E.C.2.7.11.1)

Entity

1. Serine/threonine-protein kinase B-raf (E.C.2.7.11.1), entity 1 (polymer), 92 monomers, 10297.97 Da Detail

GSLEVLFQGP SPQKPIVRVF LPNKQRTVVP ARCGVTVRDS LKKALMMRGL IPECCAVYRI QDGEKKPIGW DTDISWLTGE ELHVEVLENV PL

2. Serine/threonine-protein kinase B-raf (E.C.2.7.11.1), entity 6FS (non-polymer), 451.490 Da

Total weight

10749.46 Da

Max. entity weight

10297.97 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.3 %, Completeness: 84.0 %, Completeness (bb): 86.6 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	84.0 % (916 of 1091)	82.5 % (472 of 572)	85.2 % (364 of 427)	87.0 % (80 of 92)
Backbone	86.6 % (464 of 536)	85.2 % (156 of 183)	86.6 % (233 of 269)	89.3 % (75 of 84)
Sidechain	82.3 % (527 of 640)	81.2 % (316 of 389)	84.8 % (206 of 243)	62.5 % (5 of 8)
Aromatic	71.4 % (40 of 56)	75.0 % (21 of 28)	65.4 % (17 of 26)	100.0 % (2 of 2)
Methyl	84.7 % (100 of 118)	83.1 % (49 of 59)	86.4 % (51 of 59)

1. entity 1

GSLEVLFQGP SPQKPIVRVF LPNKQRTVVP ARCGVTVRDS LKKALMMRGL IPECCAVYRI QDGEKKPIGW DTDISWLTGE ELHVEVLENV PL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 200 uM [U-99% 13C; U-99% 15N] B-RAF-RBD:Rigosertib Complex I, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B-RAF-RBD:Rigosertib Complex I	[U-99% 13C; U-99% 15N]		200 uM
2	6FS ligand	[U-99% 13C; U-99% 15N]		200 uM
3	NaCl	natural abundance		200 mM

Hide sample codition

LACS Plot; CA

Referencing offset: 0.02 ppm, Outliers: 3 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	protons	0.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.75 ppm	internal	direct	1.0
15N	water	protons	0.0 ppm	internal	indirect	0.1013291

Hide chemical shift referencing parameters

LACS Plot; CB

Referencing offset: 0.02 ppm, Outliers: 3 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	protons	0.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.75 ppm	internal	direct	1.0
15N	water	protons	0.0 ppm	internal	indirect	0.1013291

Hide chemical shift referencing parameters

LACS Plot; HA

Referencing offset: -0.09 ppm, Outliers: 7 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	protons	0.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.75 ppm	internal	direct	1.0
15N	water	protons	0.0 ppm	internal	indirect	0.1013291

Hide chemical shift referencing parameters

LACS Plot; CO

Referencing offset: 0.52 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	water	protons	0.0 ppm	internal	indirect	0.2514495
1H	water	protons	4.75 ppm	internal	direct	1.0
15N	water	protons	0.0 ppm	internal	indirect	0.1013291

Hide chemical shift referencing parameters

Protein Blocks Logo

Calculated from 10 models in PDB: 5J18, Strand ID: A Detail

---

Release date

2016-06-19

Citation

A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling
Athuluri-Divakar, S.K., Vasquez-Del Carpio, R., Dutta, K., Baker, S.J., Cosenza, S.C., Basu, I., Gupta, Y.K., Reddy, M.V., Ueno, L., Hart, J.R., Vogt, P.K., Mulholland, D., Guha, C., Aggarwal, A.K., Reddy, E.P.
Cell (2016), 165, 643-655, PubMed 27104980 , DOI 10.1016/j.cell.2016.03.045 , Abstract

Related entities 1. Serine/threonine-protein kinase B-raf (E.C.2.7.11.1), entity 1, : 1 : 2 : 7 : 64 entities Detail

Interaction partners 1. Serine/threonine-protein kinase B-raf (E.C.2.7.11.1), entity 1, : 44 interactors Detail

Experiments performed 5 experiments Detail