Structure of PDB 3skc Chain B Binding Site BS01

Receptor Information
>3skc Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLY
ELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECL
KKKRDERPLFPQILASIELLARSLPK
Ligand information
Ligand IDBR2
InChIInChI=1S/C20H15F2N5O4S/c1-31-20-13-9-11(10-23-18(13)25-26-20)24-19(28)16-14(21)7-8-15(17(16)22)27-32(29,30)12-5-3-2-4-6-12/h2-11,27H,1H3,(H,24,28)/t11-/m0/s1
InChIKeyAJASXPMSFTXFNS-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COC1=NN=C2C1=CC(C=N2)NC(=O)c3c(ccc(c3F)NS(=O)(=O)c4ccccc4)F
ACDLabs 12.01O=S(=O)(c1ccccc1)Nc2ccc(F)c(c2F)C(=O)NC3C=C4C(OC)=NN=C4N=C3
CACTVS 3.370COC1=NN=C2N=C[CH](NC(=O)c3c(F)ccc(N[S](=O)(=O)c4ccccc4)c3F)C=C12
CACTVS 3.370COC1=NN=C2N=C[C@@H](NC(=O)c3c(F)ccc(N[S](=O)(=O)c4ccccc4)c3F)C=C12
FormulaC20 H15 F2 N5 O4 S
Name2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide
ChEMBL
DrugBank
ZINCZINC000095921305
PDB chain3skc Chain B 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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PDB3skc Pyrazolopyridine inhibitors of B-RafV600E. Part 2: structure-activity relationships.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		A481 K483 L505 L514 F516 I527 T529 W531 C532 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		A34 K36 L58 L67 F69 I80 T82 W84 C85 F136 D147 F148 G149
Annotation score1
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 S169
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
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Biological Process
External links
PDB RCSB:3skc, PDBe:3skc, PDBj:3skc
PDBsum3skc
PubMed21802293
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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