BMRB: 30050

Solution structure of Ras Binding Domain (RBD) of B-Raf

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: 94.6 %, Completeness: 87.1 %, Completeness (bb): 89.7 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	87.1 % (950 of 1091)	86.2 % (493 of 572)	87.8 % (375 of 427)	89.1 % (82 of 92)
Backbone	89.7 % (481 of 536)	89.6 % (164 of 183)	89.2 % (240 of 269)	91.7 % (77 of 84)
Sidechain	81.6 % (522 of 640)	80.2 % (312 of 389)	84.4 % (205 of 243)	62.5 % (5 of 8)
Aromatic	67.9 % (38 of 56)	67.9 % (19 of 28)	65.4 % (17 of 26)	100.0 % (2 of 2)
Methyl	83.1 % (98 of 118)	83.1 % (49 of 59)	83.1 % (49 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 II, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	B-RAF RBD:Rigosertib Complex II	[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

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LACS Plot; CA

Referencing offset: 0.02 ppm, Outliers: 3 Detail

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Chemical shift reference

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

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LACS Plot; CB

Referencing offset: 0.02 ppm, Outliers: 3 Detail

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Chemical shift reference

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

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LACS Plot; HA

Referencing offset: -0.09 ppm, Outliers: 7 Detail

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Chemical shift reference

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

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LACS Plot; CO

Referencing offset: 0.52 ppm, Outliers: 2 Detail

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Chemical shift reference

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

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Protein Blocks Logo

Calculated from 10 models in PDB: 5J2R, Strand ID: A Detail

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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 6 experiments Detail