Structure of PDB 5fd2 Chain B Binding Site BS01

Receptor Information
>5fd2 Chain B (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITGTVYKGKWHGDVAVKMLAFKNEVGVLRKTRHVNILLFMGY
STKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHA
KSIIHRDLKSNNIFLHEDLTVKIGDFGSGSILWMAPEVIRMQDKNPYSFQ
SDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCP
KAMKRLMAECLKKKRDERPLFPQILASIELLARS
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 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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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 L514 W531 C532 D594 F595
Binding residue
(residue number reindexed from 1)		V13 A23 K25 L45 W62 C63 D125 F126
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D107 K109 N111 N112 D125 S130
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

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Molecular Function
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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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