Structure of PDB 6n0q Chain B Binding Site BS01

Receptor Information
>6n0q Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
GSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIF
MVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELL
ARSL
Ligand information
Ligand IDK7S
InChIInChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)
InChIKeyUUDBNZHNESYAMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C
CACTVS 3.385CN1C(=O)Nc2cc(ccc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4cccc(c4)C(F)(F)F
FormulaC23 H18 F3 N3 O2
NameN-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6n0q Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n0q Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 E501 L505 L514 I527 T529 G593 D594 F595
Binding residue
(residue number reindexed from 1)		I16 V24 A34 K36 E54 L58 L67 I80 T82 G146 D147 F148
Annotation score1
Binding affinityMOAD: ic50=0.04uM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S152
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6n0q, PDBe:6n0q, PDBj:6n0q
PDBsum6n0q
PubMed31059256
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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