Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
BRAF_HUMAN
Ligand General Information  Top
Ligand Name Vemurafenib Ligand Info
Canonical SMILES CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F
InChI 1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
InChIKey GPXBXXGIAQBQNI-UHFFFAOYSA-N
PubChem Compound ID 42611257
Drug Binding Sites of Target  Top
PDB ID: 3OG7      B-Raf Kinase V600E oncogenic mutant in complex with PLX4032
Method X-ray diffraction Resolution 2.45 Å Mutation Yes [1]
PDB Sequence
DWEIPDGQIT
458
VGQRIGSGSF
468
GTVYKGKWHG
478
DVAVKMLNVT
488
APTPQQLQAF
498

KNEVGVLRKT
508
RHVNILLFMG
518
YSTAPQLAIV
528
TQWCEGSSLY
538
HHLHASFEMK
551

KLIDIARQTA
561
RGMDYLHAKS
571
IIHRDLKSNN
581
IFLHEDNTVK
591
IGDFGGSILW
619

MAPEVIRNPY
633
SFQSDVYAFG
643
IVLYELMTGQ
653
LPYSNINNRD
663
QIIEMVGRGS
673

LSPDLSKVRS
683
NCPKRMKRLM
693
AECLKKKRDE
703
RPSFPRILAE
713
IEELARE
Residue
Distance (Å)
ILE463
3.733
VAL471
3.645
ALA481
3.148
VAL482
4.226
LYS483
3.597
LEU505
3.471
LEU514
3.188
LEU515
4.461
PHE516
4.102
ILE527
3.905
THR529
3.078
Residue
Distance (Å)
GLN530
2.946
TRP531
3.419
CYS532
3.019
GLY534
4.606
SER535
4.971
SER536
4.741
PHE583
3.601
GLY593
3.796
ASP594
2.720
PHE595
2.983
GLY596
2.586
PDB ID: 4RZV      Crystal structure of the BRAF (R509H) kinase domain monomer bound to Vemurafenib
Method X-ray diffraction Resolution 2.99 Å Mutation Yes [2]
PDB Sequence
DWEIPDGQIT
458
VGQRIGSGSF
468
GTVYKGKWHG
478
DVAVKMLNVT
488
APTPQQLQAF
498

KNEVGVLRKT
508
HHVNILLFMG
518
YSTKPQLAIV
528
TQWCEGSSLY
538
HHLHASETKF
548

EMKKLIDIAR
558
QTARGMDYLH
568
AKSIIHRDLK
578
SNNIFLHEDN
588
TVKIGDFGLA
598

TVLSGSILWM
620
APEVIRMQDS
630
NPYSFQSDVY
640
AFGIVLYELM
650
TGQLPYSNIN
660

NRDQIIEMVG
670
RGSLSPDLSK
680
VRSNCPKRMK
690
RLMAECLKKK
700
RDERPSFPRI
710

LAEIEELARE
720
L
Residue
Distance (Å)
ILE463
3.536
VAL471
3.433
TYR472
4.964
ALA481
3.342
VAL482
3.746
LYS483
3.059
LEU505
4.289
LEU514
3.252
LEU515
4.495
PHE516
3.823
ILE527
3.800
THR529
3.505
Residue
Distance (Å)
GLN530
3.188
TRP531
3.494
CYS532
3.341
SER535
3.546
SER536
3.596
HIS539
3.575
PHE583
3.254
GLY593
3.484
ASP594
2.890
PHE595
3.149
GLY596
2.627
References  Top
REF 1 Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma. Nature. 2010 Sep 30;467(7315):596-9.
REF 2 An integrated model of RAF inhibitor action predicts

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