Structure of PDB 5ct7 Chain A Binding Site BS01

Receptor Information
>5ct7 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]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKF
EMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLA
GSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQ
IIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASI
ELLARSL
Ligand information
Ligand ID55J
InChIInChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
InChIKeyYABJJWZLRMPFSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c25nc(Nc1ccc(cc1)C(F)(F)F)n(c2ccc(Oc4cc(c3ncc(n3)C(F)(F)F)ncc4)c5)C
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F
CACTVS 3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F)ccc13
FormulaC24 H16 F6 N6 O
Name1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
ChEMBLCHEMBL558752
DrugBankDB05984
ZINCZINC000018710085
PDB chain5ct7 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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PDB5ct7 Discovery of RAF265: A Potent mut-B-RAF Inhibitor for the Treatment of Metastatic Melanoma.
Resolution3.17 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 E501 L505 L514 I527 T529 W531 C532 F583 G593 D594 F595
Binding residue
(residue number reindexed from 1)		I15 V23 A33 K35 E53 L57 L66 I79 T81 W83 C84 F135 G145 D146 F147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,IC50=0.070uM
BindingDB: Kd=1200nM,IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D128 K130 N132 N133 D146 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:5ct7, PDBe:5ct7, PDBj:5ct7
PDBsum5ct7
PubMed26396681
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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