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 | 5-[2-[4-[2-(Dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1H-inden-1-one oxime | Ligand Info | |||
| Canonical SMILES | CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5 | ||||
| InChI | 1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24- | ||||
| InChIKey | MLSAQOINCGAULQ-QLTSDVKISA-N | ||||
| PubChem Compound ID | 135398506 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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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ARG462
4.435
ILE463
3.660
GLY464
3.695
SER465
3.690
SER467
4.962
VAL471
3.504
ALA481
3.526
VAL482
4.404
LYS483
3.000
GLU501
4.443
LEU514
4.544
ILE527
4.441
|
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| PDB ID: 2FB8 Structure of the B-Raf kinase domain bound to SB-590885 | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| 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 ASIELLARS |
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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 | Demonstration of a genetic therapeutic index for tumors expressing oncogenic BRAF by the kinase inhibitor SB-590885. Cancer Res. 2006 Dec 1;66(23):11100-5. | ||||
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