Structure of PDB 3tv4 Chain A Binding Site BS01

Receptor Information
>3tv4 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFK
NEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFE
MIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLAT
VKSRSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSLPK
Ligand information
Ligand IDTV4
InChIInChI=1S/C15H15BrF2N4O3S/c1-2-5-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)21-8-6-9(16)14(19)20-7-8/h3-4,6-7,22H,2,5H2,1H3,(H2,19,20)(H,21,23)
InChIKeyOJZKGEWGLIEDBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc2cc(NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F)cnc2N
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
OpenEye OEToolkits 1.7.2CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F
FormulaC15 H15 Br F2 N4 O3 S
NameN-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide
ChEMBLCHEMBL1945020
DrugBank
ZINCZINC000073198117
PDB chain3tv4 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tv4 Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		A481 K483 L505 L514 I527 T529 W531 C532 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		A32 K34 L56 L65 I78 T80 W82 C83 F134 D145 F146 G147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.96,IC50=110nM
BindingDB: IC50=1200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D127 K129 N131 N132 D145 S157
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:3tv4, PDBe:3tv4, PDBj:3tv4
PDBsum3tv4
PubMed24900315
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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