Structure of PDB 4mbj Chain B Binding Site BS01

Receptor Information
>4mbj Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLY
ELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECL
KKKRDERPLFPQILASIELLARSLPK
Ligand information
Ligand IDDFS
InChIInChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)
InChIKeyCWDHWLRBSAIDBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)ncn3)CCC
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)F
FormulaC16 H15 F2 N5 O3 S
Name2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
ChEMBLCHEMBL1945163
DrugBank
ZINCZINC000082154044
PDB chain4mbj Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mbj Imidazo[4,5-b]pyridine inhibitors of B-Raf kinase.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		A481 K483 L505 L514 T529 W531 C532 G593 F595 G596
Binding residue
(residue number reindexed from 1)		A34 K36 L58 L67 T82 W84 C85 G146 F148 G149
Annotation score1
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 S169
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:4mbj, PDBe:4mbj, PDBj:4mbj
PDBsum4mbj
PubMed24042006
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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