Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Sorafenib | Ligand Info | |||
| Canonical SMILES | CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F | ||||
| InChI | 1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | ||||
| InChIKey | MLDQJTXFUGDVEO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 216239 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5HI2 BRAF Kinase domain b3aC loop deletion mutant in complex with sorafenib | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [1] |
| PDB Sequence |
DWEIPDGQIT
458 VGQRIGSGSF468 GTVYKGKWHG478 DVAVKMLTPQ493 QLQAFKNEVG503 VLRKTRHVNI 513 LLFMGYSTKP523 QLAIVTQWCE533 GSSLYHHLHA543 SETKFEMKKL553 IDIARQTARG 563 MDYLHAKSII573 HRDLKSNNIF583 LHEDNTVKIG593 DFGLSILWMA621 PEVIRMNPYS 634 FQSDVYAFGI644 VLYELMTGQL654 PYSNINNRDQ664 IIEMVGRGSL674 SPDLSKVRSN 684 CPKRMKRLMA694 ECLKKKRDER704 PSFPRILAEI714 EELAREL
|
|||||
|
|
ILE463
3.925
VAL471
3.548
ALA481
3.349
LYS483
3.839
GLU501
2.729
VAL504
3.717
LEU505
3.383
THR508
4.050
ILE513
3.383
LEU514
3.505
THR529
3.428
GLN530
3.354
TRP531
3.728
|
|||||
| PDB ID: 1UWH The complex of wild type B-RAF and BAY439006. | ||||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [2] |
| PDB Sequence |
DDWEIPDGQI
456 TVGQRIGSGS466 FGTVYKGKWH476 GDVAVKMLNV486 TAPTPQQLQA496 FKNEVGVLRK 506 TRHVNILLFM516 GYSTAPQLAI526 VTQWCEGSSL536 YHHLHIIETK546 FEMIKLIDIA 556 RQTAQGMDYL566 HAKSIIHRDL576 KSNNIFLHED586 LTVKIGDFGL596 ATVLSGSILW 618 MAPEVIRMQD628 KNPYSFQSDV638 YAFGIVLYEL648 MTGQLPYSNI658 NNRDQIIFMV 668 GRGYLSPDLS678 KVRSNCPKAM688 KRLMAECLKK698 KRDERPLFPQ708 ILASIELLAR 718 SLPK
|
|||||
|
|
ILE462
3.520
VAL470
3.577
ALA480
3.496
LYS482
4.145
GLU500
3.004
VAL503
3.716
LEU504
3.451
THR507
4.065
ILE512
3.775
LEU513
3.308
ILE526
4.920
THR528
3.468
GLN529
3.253
|
|||||
| PDB ID: 1UWJ The complex of mutant V599E B-RAF and BAY439006. | ||||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
DDWEIPDGQI
456 TVGQRIGSGS466 FGTVYKGKWH476 GDVAVKMLNV486 TAPTPQQLQA496 FKNEVGVLRK 506 TRHVNILLFM516 GYSTKPQLAI526 VTQWCEGSSL536 YHHLHIIETK546 FEMIKLIDIA 556 RQTAQGMDYL566 HAKSIIHRDL576 KSNNIFLHED586 LTVKIGDFGL596 ATEKSGSILW 618 MAPEVIRMQD628 KNPYSFQSDV638 YAFGIVLYEL648 MTGQLPYSNI658 NNRDQIIFMV 668 GRGYLSPDLS678 KVRSNCPKAM688 KRLMAECLKK698 KRDERPLFPQ708 ILASIELLAR 718 SLPK
|
|||||
|
|
ILE462
3.725
VAL470
3.805
ALA480
3.308
LYS482
3.831
GLU500
3.063
VAL503
4.183
LEU504
3.860
THR507
3.882
ILE512
3.330
LEU513
3.617
ILE526
4.906
THR528
3.425
GLN529
3.128
TRP530
3.316
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2. Cancer Cell. 2016 Apr 11;29(4):477-493. | ||||
| REF 2 | Mechanism of activation of the RAF-ERK signaling pathway by oncogenic mutations of B-RAF. Cell. 2004 Mar 19;116(6):855-67. | ||||
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