Structure of PDB 4pp7 Chain A Binding Site BS01

Receptor Information
>4pp7 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKSRWSLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQL
PYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDER
PLFPQILASIELLARSL
Ligand information
Ligand ID2VX
InChIInChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3
InChIKeyWWMXFNLVPRQJSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)N(C)c2ccc3c(c2)C(=O)N(C=N3)C)F
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)C)C)CCC
FormulaC19 H20 F2 N4 O3 S
NameN-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
ChEMBLCHEMBL3236466
DrugBank
ZINCZINC000098208326
PDB chain4pp7 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pp7 Highly potent and selective 3-N-methylquinazoline-4(3H)-one based inhibitors of B-Raf(V600E) kinase.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L505 L514 I527 T529 W531 C532 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		V24 A34 K36 L58 L67 I80 T82 W84 C85 F136 D147 F148 G149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=11nM
BindingDB: IC50=62nM
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 S162
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:4pp7, PDBe:4pp7, PDBj:4pp7
PDBsum4pp7
PubMed24675381
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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