Target Binding Site Detail

Content Navigation (  All   None )                                      
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 Benzamidine Ligand Info
Canonical SMILES C1=CC=C(C=C1)C(=N)N
InChI 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKey PXXJHWLDUBFPOL-UHFFFAOYSA-N
PubChem Compound ID 2332
Drug Binding Sites of Target  Top
PDB ID: 5JSM      BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-3-VEM
Method X-ray diffraction Resolution 2.19 Å Mutation Yes [1]
PDB Sequence
SEFDDWEIPD
454
GQITVGQRIG
464
SGSFGTVYKG
474
KWHGDVAVKM
484
LNVTAPTPQQ
494

LQAFKNEVGV
504
LRKTRHVNIL
514
LFMGYSTKPQ
524
LAIVTQWCEG
534
SSLYHHLHAS
544

ETKFEMKKLI
554
DIARQTARGM
564
DYLHAKSIIH
574
RDLKSNNIFL
584
HEDNTVKIGD
594

FGLATEKSGS
616
ILWMAPEVIR
626
MQDSNPYSFQ
636
SDVYAFGIVL
646
YELMTGQLPY
656

SNINNRDQII
666
EMVGRGSLSP
676
DLSKVRSNCP
686
KRMKRLMAEC
696
LKKKRDERPS
706

FPRILAEIEE
716
LAREL
Residue
Distance (Å)
ASP449
4.529
TRP450
3.049
TRP476
4.227
ARG509
3.212
Residue
Distance (Å)
LEU515
3.076
PHE516
2.840
MET517
2.579
GLY518
4.444
PDB ID: 5JT2      BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-BISAMIDE
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [1]
PDB Sequence
GSEFDDWEIP
453
DGQITVGQRI
463
GSGSFGTVYK
473
GKWHGDVAVK
483
MLNVTAPTPQ
493

QLQAFKNEVG
503
VLRKTRHVNI
513
LLFMGYSTKP
523
QLAIVTQWCE
533
GSSLYHHLHA
543

SETKFEMKKL
553
IDIARQTARG
563
MDYLHAKSII
573
HRDLKSNNIF
583
LHEDNTVKIG
593

DFGLATEKSR
603
WSILWMAPEV
624
IPYSFQSDVY
640
AFGIVLYELM
650
TGQLPYSNIN
660

DQIIEMVGRG
672
SLSPDLSKVR
682
SNCPKRMKRL
692
MAECLKKKRD
702
ERPSFPRILA
712

EIEELAR
Residue
Distance (Å)
ASP449
3.310
TRP450
3.229
GLU451
2.648
ILE452
3.426
PRO453
3.783
Residue
Distance (Å)
TRP476
4.038
PHE516
4.131
MET517
2.607
GLY518
3.778
References  Top
REF 1 Chemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation. ACS Chem Biol. 2016 Oct 21;11(10):2876-2888.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.