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 | RO-5126766 | Ligand Info | |||
| Canonical SMILES | CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F | ||||
| InChI | 1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) | ||||
| InChIKey | LMMJFBMMJUMSJS-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 16719221 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7MFD Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved | ||||||
| Method | Electron microscopy | Resolution | 3.66 Å | Mutation | No | [1] |
| PDB Sequence |
IVRVFLPNKQ
165 RTVVPARCGV175 TVRDSLKKAL185 MMRGLIPECC195 AVYRIQEKKP207 IGWDTDISWL 217 TGEELHVEVL227 HNFVRKTFFT244 LAFCDFCRKL254 LFQGFRCQTC264 GYKFHQRCSR 360 DRSSAPNVHD449 WEIPDGQITV459 GQRIGSGSFG469 TVYKGKWHGD479 VAVKMLNVTA 489 PTPQQLQAFK499 NEVGVLRKTR509 HVNILLFMGY519 STKPQLAIVT529 QWCEGSSLYH 539 HLHIIETKFE549 MIKLIDIARQ559 TAQGMDYLHA569 KSIIHRDLKS579 NNIFLHEDLT 589 VKIGDFGLAT599 VKSRWSGSHQ609 FEQLSGSILW619 MAPEVIRMQD629 KNPYSFQSDV 639 YAFGIVLYEL649 MTGQLPYSNI659 NNRDQIIFMV669 GRGYLSPDLS679 KVRSNCPKAM 689 KRLMAECLKK699 KRDERPLFPQ709 ILASIELLAR719 SLPKIHRSAE730 PSLNRAGF |
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| PDB ID: 7M0Z Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and CH5126766 | ||||||
| Method | X-ray diffraction | Resolution | 3.12 Å | Mutation | Yes | [2] |
| PDB Sequence |
DWEIPDGQIT
458 VGQRIGSGSF468 GTVYKGKWHG478 DVAVKMLNVT488 APTPQQLQAF498 KNEVGVLRKT 508 RHVNILLFMG518 YSTKPQLAIV528 TQWCEGSSLY538 HHLHIIETKF548 EMIKLIDIAR 558 QTAQGMDYLH568 AKSIIHRDLK578 SNNIFLHEDL588 TVKIGDFGLA598 TVKSRWSGSH 608 QFEQLSGSIL618 WMAPEVIRMQ628 DKNPYSFQSD638 VYAFGIVLYE648 LMTGQLPYSN 658 INNRDQIIFM668 VGRGYLSPDL678 SKVRSNCPKA688 MKRLMAECLK698 KKRDERPLFP 708 QILASIELLA718 RSL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding. Nat Commun. 2022 Jan 25;13(1):486. | ||||
| REF 2 | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation. Proc Natl Acad Sci U S A. 2021 Sep 7;118(36):e2107207118. | ||||
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