Structure of PDB 6n0q Chain A Binding Site BS01

Receptor Information
>6n0q Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQL
QAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIE
TKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDF
GSGSILWMAPEVIRMKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQ
IIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASI
ELLARSL
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 A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		I18 V26 A36 K38 E56 L60 L69 I82 T84 G148 D149 F150
Annotation score1
Binding affinityMOAD: ic50=0.04uM
PDBbind-CN: -logKd/Ki=7.40,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) D131 K133 N135 N136 D149 S154
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
View graph for
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)

[Back to BioLiP]