Structure of PDB 3ppj Chain A Binding Site BS01

Receptor Information
>3ppj Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINN
RDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQIL
ASIELLARSLPK
Ligand information
Ligand IDFOI
InChIInChI=1S/C18H15N3O4/c1-24-18(22)17-16(13-6-7-19-9-15(13)25-17)20-11-3-4-12-10(8-11)2-5-14(12)21-23/h2-9,11,20-21,23H,1H3/t11-/m0/s1
InChIKeyJUENRCGOCJWDSD-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)c1oc2cnccc2c1N[CH]3C=CC4=C(NO)C=CC4=C3
CACTVS 3.370COC(=O)c1oc2cnccc2c1N[C@H]3C=CC4=C(NO)C=CC4=C3
ACDLabs 12.01O=C(OC)c2oc1cnccc1c2NC4C=CC3=C(NO)C=CC3=C4
OpenEye OEToolkits 1.7.0COC(=O)c1c(c2ccncc2o1)NC3C=CC4=C(C=CC4=C3)NO
FormulaC18 H15 N3 O4
Namemethyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}furo[2,3-c]pyridine-2-carboxylate;
(E)-methyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-ylamino)furo[2,3-c]pyridine-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000064746572
PDB chain3ppj Chain A Residue 727 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ppj Non-oxime inhibitors of B-Raf(V600E) kinase.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 E501 L514 I527 T529 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		I16 V24 A34 K36 E54 L67 I80 T82 W84 C85 F136 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50<2nM
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:3ppj, PDBe:3ppj, PDBj:3ppj
PDBsum3ppj
PubMed21251822
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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