Structure of PDB 4xv1 Chain A Binding Site BS01

Receptor Information
>4xv1 Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGTVYKGKWHGDVAVKMLNVAPTPQQLQAFKNEV
GVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASKFEMKKLI
DIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGSGSILWMA
PEVIRNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLS
PDLSKVNCPKRMKRLMAECLKKKRDERPSFPRILAEIEE
Ligand information
Ligand ID904
InChIInChI=1S/C24H22F2N6O3S/c1-3-32(2)36(34,35)31-19-7-6-18(25)20(21(19)26)22(33)17-12-30-24-16(17)8-14(9-29-24)15-10-27-23(28-11-15)13-4-5-13/h6-13,31H,3-5H2,1-2H3,(H,29,30)
InChIKeyDKNZQPXIIHLUHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(CC)C)Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cnc(nc4)C5CC5
OpenEye OEToolkits 1.7.6CCN(C)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cnc(nc4)C5CC5)F
CACTVS 3.370CCN(C)[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cnc(nc4)C5CC5
FormulaC24 H22 F2 N6 O3 S
NameN'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide
ChEMBLCHEMBL4206836
DrugBank
ZINCZINC000144822687
PDB chain4xv1 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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PDB4xv1 RAF inhibitors that evade paradoxical MAPK pathway activation.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		I463 A481 L505 L514 T529 Q530 W531 C532 D594
Binding residue
(residue number reindexed from 1)		I15 A30 L53 L62 T77 Q78 W79 C80 D140
Annotation score1
Binding affinityMOAD: ic50=0.0042uM
PDBbind-CN: -logKd/Ki=8.38,IC50=0.0042uM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D122 K124 N126 N127 D140 S145
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:4xv1, PDBe:4xv1, PDBj:4xv1
PDBsum4xv1
PubMed26466569
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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