Structure of PDB 4ksp Chain A Binding Site BS01

Receptor Information
>4ksp Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGG
SILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQI
IFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIE
LLARSLP
Ligand information
Ligand ID1SU
InChIInChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChIKeyOJFKUJDRGJSAQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5
CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
FormulaC27 H18 F4 N4 O3 S
NameN-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
ChEMBLCHEMBL3125890
DrugBank
ZINCZINC000068208189
PDB chain4ksp Chain A Residue 901 [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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PDB4ksp Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		V470 A480 K482 E500 L504 I526 T528 W530 C531 G533 H573 F582 D593 F594
Binding residue
(residue number reindexed from 1)		V24 A34 K36 E54 L58 I80 T82 W84 C85 G87 H127 F136 D147 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,Kd=1.6nM
BindingDB: IC50=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) D575 K577 N579 N580 D593 S615
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S151
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:4ksp, PDBe:4ksp, PDBj:4ksp
PDBsum4ksp
PubMed23906342
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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