Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T99089 Target Info
Target Name Serine/threonine-protein kinase B-raf (BRAF)
Synonyms V-Raf murine sarcoma viral oncogene homolog B1; RAFB1; Proto-oncogene B-Raf; P94; BRAF1; BRAF(V599E); BRAF serine/threonine kinase; B-raf protein; B-Raf
Target Type Successful Target
Gene Name BRAF
Biochemical Class Kinase
UniProt ID
BRAF_HUMAN
Ligand General Information  Top
Ligand Name Rigosertib Ligand Info
Canonical SMILES COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)O
InChI 1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
InChIKey OWBFCJROIKNMGD-BQYQJAHWSA-N
PubChem Compound ID 6918736
Drug Binding Sites of Target  Top
PDB ID: 5J18      Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I)
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
SPQKPIVRVF
160
LPNKQRTVVP
170
ARCGVTVRDS
180
LKKALMMRGL
190
IPECCAVYRI
200

QDGEKKPIGW
210
DTDISWLTGE
220
ELHVEVLENV
230
PL
Residue
Distance (Å)
LYS154
2.480
PRO155
4.420
ILE156
2.406
ARG158
4.460
LEU161
2.557
GLN165
4.363
ARG166
2.406
THR167
2.328
Residue
Distance (Å)
VAL168
2.104
VAL169
3.302
PRO170
3.815
LYS183
3.740
ALA184
3.923
MET187
1.970
ARG188
2.364
PDB ID: 5J2R      Solution structure of Ras Binding Domain (RBD) of B-Raf
Method Solution NMR Resolution N.A. Mutation No [1]
PDB Sequence
SPQKPIVRVF
160
LPNKQRTVVP
170
ARCGVTVRDS
180
LKKALMMRGL
190
IPECCAVYRI
200

QDGEKKPIGW
210
DTDISWLTGE
220
ELHVEVLENV
230
PL
Residue
Distance (Å)
LYS154
2.326
PRO155
4.888
ILE156
2.563
ARG158
4.556
LEU161
4.200
GLN165
3.057
ARG166
1.963
Residue
Distance (Å)
THR167
2.150
VAL168
2.259
VAL169
2.938
PRO170
2.231
LYS183
2.031
MET187
2.155
ARG188
2.735
References  Top
REF 1 A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling. Cell. 2016 Apr 21;165(3):643-55.

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