Structure of PDB 4xv9 Chain A Binding Site BS01

Receptor Information
>4xv9 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
ALSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNINN
RDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRIL
AEIEELARELS
Ligand information
Ligand ID1OO
InChIInChI=1S/C21H11ClF5N3O3S/c22-11-7-13-14(9-29-20(13)28-8-11)19(31)17-15(23)5-6-16(18(17)24)30-34(32,33)12-3-1-10(2-4-12)21(25,26)27/h1-9,30H,(H,28,29)
InChIKeyZCHAHQLCHCQDFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccc(N[S](=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c3c[nH]c4ncc(Cl)cc34
ACDLabs 12.01FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc(F)c(c2F)C(=O)c4c3cc(Cl)cnc3nc4
OpenEye OEToolkits 1.7.6c1cc(ccc1C(F)(F)F)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)Cl)F
FormulaC21 H11 Cl F5 N3 O3 S
NameN-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000059675752
PDB chain4xv9 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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PDB4xv9 RAF inhibitors that evade paradoxical MAPK pathway activation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L505 L514 T529 W531 C532 H574 F583 I592 G593 D594 F595
Binding residue
(residue number reindexed from 1)		V24 A34 K36 L58 L67 T82 W84 C85 H127 F136 I145 G146 D147 F148
Annotation score1
Binding affinityMOAD: ic50=0.19uM
PDBbind-CN: -logKd/Ki=6.72,IC50=0.19uM
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 S155
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:4xv9, PDBe:4xv9, PDBj:4xv9
PDBsum4xv9
PubMed26466569
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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