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 | (E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime | Ligand Info | |||
| Canonical SMILES | C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO | ||||
| InChI | 1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+ | ||||
| InChIKey | DEZZLWQELQORIU-RELWKKBWSA-N | ||||
| PubChem Compound ID | 11717001 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4MNF Crystal structure of BRAF-V600E bound to GDC0879 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
DWEIPDGQIT
458 VGQRIGSGSF468 GTVYKGKWHG478 DVAVKMLNVT488 APTPQQLQAF498 KNEVGVLRKT 508 RHVNILLFMG518 YSTKPQLAIV528 TQWCEGSSLY538 HHLHIIETKF548 EMIKLIDIAR 558 QTAQGMDYLH568 AKSIIHRDLK578 SNNIFLHEDL588 TVKIGDFGLA598 TESILWMAPE 623 VIRMQDKNPY633 SFQSDVYAFG643 IVLYELMTGQ653 LPYSNINNRD663 QIIFMVGRGY 673 LSPDLSKVRS683 NCPKAMKRLM693 AECLKKKRDE703 RPLFPQILAS713 IELLARS |
|||||
|
|
ILE463
3.765
SER465
4.254
GLY466
4.847
VAL471
3.565
ALA481
3.679
VAL482
4.613
LYS483
3.746
GLU501
2.504
LEU505
4.263
LEU514
3.670
|
|||||
| PDB ID: 7SHV Crystal structure of BRAF kinase domain bound to GDC0879 | ||||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [2] |
| PDB Sequence |
DWEIPDGQIT
458 VGQRIGSGSF468 GTVYKGKWHG478 DVAVKMLNVT488 APTPQQLQAF498 KNEVGVLRKT 508 RHVNILLFMG518 YSTKPQLAIV528 TQWCEGSSLY538 HHLHIIETKF548 EMIKLIDIAR 558 QTAQGMDYLH568 AKSIIHRDLK578 SNNIFLHEDL588 TVKIGDFGLA598 TVKSGSILWM 620 APEVIRMQDK630 NPYSFQSDVY640 AFGIVLYELM650 TGQLPYSNIN660 NRDQIIFMVG 670 RGYLSPDLSK680 VRSNCPKAMK690 RLMAECLKKK700 RDERPLFPQI710 LASIELLARS 720 L
|
|||||
|
|
ILE463
3.671
GLY464
4.953
SER465
4.270
GLY466
4.627
VAL471
3.399
ALA481
3.771
VAL482
4.673
LYS483
3.153
GLU501
3.269
LEU505
4.274
LEU514
3.485
|
|||||
| PDB ID: 6U2H BRAF dimer bound to 14-3-3 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
DDWEIPDGQI
457 TVGQRIGSGS467 FGTVYKGKWH477 GDVAVKMLNV487 TAPTPQQLQA497 FKNEVGVLRK 507 TRHVNILLFM517 GYSTKPQLAI527 VTQWCEGSSL537 YHHLHASETK547 FEMKKLIDIA 557 RQTARGMDYL567 HAKSIIHRDL577 KSNNIFLHED587 NTVKIGDFGL597 ATVKSRGSIL 618 WMAPEVIRMQ628 DSNPYSFQSD638 VYAFGIVLYE648 LMTGQLPYSN658 INNRDQIIEM 668 VGRGSLSPDL678 SKVRSNCPKR688 MKRLMAECLK698 KKRDERPSFP708 RILAEIEELA 718 RELPKIHRSA728 EPSL
|
|||||
|
|
ILE463
3.516
GLY464
4.448
SER465
3.697
GLY466
4.282
VAL471
3.364
ALA481
3.941
VAL482
4.750
LYS483
2.855
GLU501
2.356
LEU505
4.344
LEU514
4.079
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the BRAF-MEK complex reveals a kinase activity independent role for BRAF in MAPK signaling. Cancer Cell. 2014 Sep 8;26(3):402-413. | ||||
| REF 2 | Clearing the Path to Rapid High-Quality Protein Purification | ||||
| REF 3 | Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization. Nat Struct Mol Biol. 2020 Feb;27(2):134-141. | ||||
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