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 | L-serine-O-phosphate | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | BZQFBWGGLXLEPQ-REOHCLBHSA-N | ||||
| PubChem Compound ID | 68841 | ||||
| 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: 7MFF Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor | ||||||
| Method | Electron microscopy | Resolution | 3.89 Å | Mutation | No | [1] |
| PDB Sequence |
DWEIPDGQIT
458 VGQRIGSGSF468 GTVYKGKWHG478 DVAVKMLNVT488 APTPQQLQAF498 KNEVGVLRKT 508 RHVNILLFMG518 YSTKPQLAIV528 TQWCEGSSLY538 HHLHIIETKF548 EMIKLIDIAR 558 QTAQGMDYLH568 AKSIIHRDLK578 SNNIFLHEDL588 TVKIGDFGLA598 TVSGSILWMA 621 PEVIRMQDKN631 PYSFQSDVYA641 FGIVLYELMT651 GQLPYSNINN661 RDQIIFMVGR 671 GYLSPDLSKV681 RSNCPKAMKR691 LMAECLKKKR701 DERPLFPQIL711 ASIELLARSL 721 PKIHRSAEPS732
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| PDB ID: 6NYB Structure of a MAPK pathway complex | ||||||
| Method | Electron microscopy | Resolution | 4.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
TTHNFVRKTF
242 FTLAFCDFCR252 KLLFQGFRCQ262 TCGYKFHQRC272 STEVPLMCVR360 DRSSAPNVHD 449 WEIPDGQITV459 GQRIGSGSFG469 TVYKGKWHGD479 VAVKMLNVTA489 PTPQQLQAFK 499 NEVGVLRKTR509 HVNILLFMGY519 STKPQLAIVT529 QWCEGSSLYH539 HLHIIETKFE 549 MIKLIDIARQ559 TAQGMDYLHA569 KSIIHRDLKS579 NNIFLHEDLT589 VKIGDFGLAT 599 VKSRWSGSHQ609 FEQLSGSILW619 MAPEVIRMQD629 KNPYSFQSDV639 YAFGIVLYEL 649 MTGQLPYSNI659 NNRDQIIFMV669 GRGYLSPDLS679 KVRSNCPKAM689 KRLMAECLKK 699 KRDERPLFPQ709 ILASIELLAR719 SLPKIHRSAE730 PSLNRAGF
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| PDB ID: 6Q0J Structure of a MAPK pathway complex | ||||||
| Method | Electron microscopy | Resolution | 4.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
DWEIPDGQIT
458 VGQRIGGTVY472 KGKWHGDVAV482 KMLNVTAPTP492 QQLQAFKNEV502 GVLRKTRHVN 512 ILLFMGYSTK522 PQLAIVTQWC532 EGSSLYHHLH542 IIETKFEMIK552 LIDIARQTAQ 562 GMDYLHAKSI572 IHRDLKSNNI582 FLHEDLTVKI592 GDFGLATVKS602 RWSGSHQFEQ 612 LSGSILWMAP622 EVIRMQDKNP632 YSFQSDVYAF642 GIVLYELMTG652 QLPYSNINNR 662 DQIIFMVGRG672 YLSPDLSKVR682 SNCPKAMKRL692 MAECLKKKRD702 ERPLFPQILA 712 SIELLARSLP722 KIHRSAEPSL733
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:727 or .A:728 or .A:730 or .A:731; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .C:727 or .C:728 or .C:730 or .C:731; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes. Nature. 2019 Nov;575(7783):545-550. | ||||
| 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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