Structure of PDB 5hie Chain A Binding Site BS01

Receptor Information
>5hie Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLTPQQLQAFKNEVG
VLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKL
IDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSR
GSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQ
IIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASI
ELLARSLP
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 chain5hie Chain A 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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PDB5hie Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G464 G466 V471 A481 K483 L505 L514 F516 T529 W531 C532 F583 D594 F595
Binding residue
(residue number reindexed from 1)		G16 G18 V23 A33 K35 L52 L61 F63 T76 W78 C79 F130 D141 F142
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) D123 K125 N127 N128 D141 S152
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:5hie, PDBe:5hie, PDBj:5hie
PDBsum5hie
PubMed26996308
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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