Structure of PDB 3ppk Chain B Binding Site BS01

Receptor Information
>3ppk Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSLPK
Ligand information
Ligand IDFNI
InChIInChI=1S/C22H15N5O3/c28-17-3-1-2-13-10-14(4-5-15(13)17)26-20-16-6-8-23-11-18(16)30-21(20)22(29)27-19-7-9-24-12-25-19/h1-12,26,28H,(H,24,25,27,29)
InChIKeyAHLQDZCJPCLDJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2cc(ccc2c(c1)O)Nc3c4ccncc4oc3C(=O)Nc5ccncn5
ACDLabs 12.01O=C(Nc1ncncc1)c3oc2cnccc2c3Nc5cc4cccc(O)c4cc5
CACTVS 3.370Oc1cccc2cc(Nc3c(oc4cnccc34)C(=O)Nc5ccncn5)ccc12
FormulaC22 H15 N5 O3
Name3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)furo[2,3-c]pyridine-2-carboxamide
ChEMBLCHEMBL1614960
DrugBank
ZINCZINC000034891276
PDB chain3ppk Chain B Residue 727 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ppk Non-oxime inhibitors of B-Raf(V600E) kinase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 E501 I527 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		I16 V24 A34 K36 E54 I80 W84 C85 F136 D147
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 S157
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
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Biological Process
External links
PDB RCSB:3ppk, PDBe:3ppk, PDBj:3ppk
PDBsum3ppk
PubMed21251822
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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