Structure of PDB 3pri Chain A Binding Site BS01

Receptor Information
>3pri Chain A (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 IDFP4
InChIInChI=1S/C21H18N6O2/c28-11-2-6-16-18-14(4-1-5-15(18)26-27-16)25-19-13-7-10-22-12-17(13)29-20(19)21-23-8-3-9-24-21/h1,3-5,7-10,12,25,28H,2,6,11H2,(H,26,27)
InChIKeySYIQWALXOCKNEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Nc3c4ccncc4oc3c5ncccn5)c(n[nH]2)CCCO
CACTVS 3.370OCCCc1n[nH]c2cccc(Nc3c(oc4cnccc34)c5ncccn5)c12
ACDLabs 12.01n5ccc1c(oc(c1Nc3cccc2nnc(c23)CCCO)c4ncccn4)c5
FormulaC21 H18 N6 O2
Name3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}-1H-indazol-3-yl)propan-1-ol
ChEMBL
DrugBank
ZINCZINC000064746616
PDB chain3pri Chain A Residue 727 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3pri Non-oxime inhibitors of B-Raf(V600E) kinase.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 L514 T529 Q530 W531 C532 N581 F583 D594
Binding residue
(residue number reindexed from 1)		I16 V24 A34 K36 L67 T82 Q83 W84 C85 N134 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
View graph for
Biological Process
External links
PDB RCSB:3pri, PDBe:3pri, PDBj:3pri
PDBsum3pri
PubMed21251822
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

[Back to BioLiP]