Structure of PDB 5csx Chain A Binding Site BS01

Receptor Information
>5csx Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETK
FEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGL
ATVKSRSGSILWMAPEVIRMQDPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPR
ILAEIEELARE
Ligand information
Ligand ID54J
InChIInChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3
InChIKeyAEJACXAFHXBVHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)CC)c5cncnc5)F
ACDLabs 12.01N1(CCC(CC1)N(C)c5ccc3c(c(cn3c2c(c(ccc2F)NS(=O)(=O)CCC)F)c4cncnc4)n5)CC
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC)CC5)c1F
FormulaC28 H33 F2 N7 O2 S
NameN-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
ChEMBLCHEMBL4212692
DrugBank
ZINCZINC000203428187
PDB chain5csx Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5csx 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.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 L505 L514 F516 I527 T529 W531 C532 G593 D594 F595 K601
Binding residue
(residue number reindexed from 1)		I16 V24 A34 K36 L58 L67 F69 I80 T82 W84 C85 G146 D147 F148 K154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,Kd=6nM
BindingDB: IC50=0.400000nM,Kd=0.330000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S159
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5csx, PDBe:5csx, PDBj:5csx
PDBsum5csx
PubMed26916115
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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