Structure of PDB 8f7p Chain B Binding Site BS01

Receptor Information
>8f7p Chain B (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETK
FEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGL
ATVKSRWSGLSGSILWMAPEVIRMQPYSFQSDVYAFGIVLYELMTGQLPY
SNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPS
FPRILAEIEELAREL
Ligand information
Ligand IDK81
InChIInChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)
InChIKeyUEPXBTCUIIGYCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O)c4ccnc(c4)C(F)(F)F
ACDLabs 12.01c1(nc(OCCO)cc(c1)c2c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CCOCC4
CACTVS 3.385Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1c3cc(OCCO)nc(c3)N4CCOCC4
FormulaC25 H25 F3 N4 O4
NameN-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
ChEMBLCHEMBL4583691
DrugBank
ZINC
PDB chain8f7p Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8f7p Structure and RAF family kinase isoform selectivity of type II RAF inhibitors tovorafenib and naporafenib.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		A481 K483 E501 I527 T529 W531 C532 D594 F595
Binding residue
(residue number reindexed from 1)		A34 K36 E54 I80 T82 W84 C85 D147 F148
Annotation score1
Enzymatic activity
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:8f7p, PDBe:8f7p, PDBj:8f7p
PDBsum8f7p
PubMed36963492
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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