Structure of PDB 6v2u Chain B Binding Site BS01

Receptor Information
>6v2u Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNTPQQLQAFKNEV
GVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIK
LIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLSILWM
APEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVG
RGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS
Ligand information
Ligand IDP06
InChIInChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
InChIKeyBFSMGDJOXZAERB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
ACDLabs 12.01c4(N)nc(c1c(nc(s1)C(C)(C)C)c2c(c(ccc2)NS(=O)(=O)c3c(cccc3F)F)F)ccn4
CACTVS 3.385CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F
FormulaC23 H20 F3 N5 O2 S2
NameDabrafenib;
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
ChEMBLCHEMBL2028663
DrugBankDB08912
ZINCZINC000068153186
PDB chain6v2u 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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PDB6v2u Crystal structure of the insect cell-expressed WT-BRAF kinase in complex with Dabrafenib
Resolution3.78 Å
Binding residue
(original residue number in PDB)		S465 V471 K483 L505 L514 F516 T529 W531 C532 F583 D594 F595
Binding residue
(residue number reindexed from 1)		S17 V23 K35 L53 L62 F64 T77 W79 C80 F131 D142 F143
Annotation score1
Binding affinityBindingDB: IC50=1.000000nM,EC50=529nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D124 K126 N128 N129 D142 S146
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:6v2u, PDBe:6v2u, PDBj:6v2u
PDBsum6v2u
PubMed
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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