Structure of PDB 5fd2 Chain A Binding Site BS01

Receptor Information
>5fd2 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]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKSRWSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPY
SNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPL
FPQILASIELLARS
Ligand information
Ligand ID5XJ
InChIInChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyDFMZBEXLPWVTSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F
OpenEye OEToolkits 2.0.4CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F
FormulaC18 H16 F2 N8 O2 S
Name6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine
ChEMBLCHEMBL3798256
DrugBank
ZINCZINC000584905181
PDB chain5fd2 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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PDB5fd2 Purinylpyridinylamino-based DFG-in/ alpha C-helix-out B-Raf inhibitors: Applying mutant versus wild-type B-Raf selectivity indices for compound profiling.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L505 L514 I527 T529 W531 C532 F583 D594 F595
Binding residue
(residue number reindexed from 1)		V24 A34 K36 L58 L67 I80 T82 W84 C85 F136 D147 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.05,IC50=90nM
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 S160
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:5fd2, PDBe:5fd2, PDBj:5fd2
PDBsum5fd2
PubMed27085672
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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