Structure of PDB 4ehg Chain B Binding Site BS01

Receptor Information
>4ehg Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
SGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRD
QIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILAS
IELLARSLPK
Ligand information
Ligand IDRI9
InChIInChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26)
InChIKeyRFXIGXFNQUUTSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F
FormulaC16 H20 F2 N6 O4 S
NameN-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
ChEMBLCHEMBL2047869
DrugBank
ZINCZINC000084668842
PDB chain4ehg 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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PDB4ehg Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		A481 K483 L505 L514 I527 T529 W531 C532 G534 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		A34 K36 L58 L67 I80 T82 W84 C85 G87 F136 D147 F148 G149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.19,IC50=64nM
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 S153
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:4ehg, PDBe:4ehg, PDBj:4ehg
PDBsum4ehg
PubMed22335519
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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