Structure of PDB 5csw Chain B Binding Site BS01

Receptor Information
>5csw Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQ
AFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASET
KFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFG
LSILWMAPEVIRPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMV
GRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAR
EL
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 chain5csw 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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PDB5csw A Novel RAF Kinase Inhibitor with DFG-Out-Binding Mode: High Efficacy in BRAF-Mutant Tumor Xenograft Models in the Absence of Normal Tissue Hyperproliferation.
Resolution2.66 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)		S19 V25 K37 L59 L68 F70 T83 W85 C86 F137 D148 F149
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) D130 K132 N134 N135 D148 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:5csw, PDBe:5csw, PDBj:5csw
PDBsum5csw
PubMed26916115
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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