Structure of PDB 3psd Chain A Binding Site BS01

Receptor Information
>3psd 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 IDSM7
InChIInChI=1S/C23H20N6/c1-2-20-17(12-18-13-26-27-22(18)20)11-16(1)21-14-29(19-5-9-25-10-6-19)28-23(21)15-3-7-24-8-4-15/h1-4,7-8,11-14,19,25H,5-6,9-10H2
InChIKeyINSHJFDTYUIUOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN=NC6=C5C=C4
ACDLabs 12.01N6=NC=5C(C=C4C=5C=CC(c1cn(nc1c2ccncc2)C3CCNCC3)=C4)=C6
CACTVS 3.370C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6
FormulaC23 H20 N6
Name6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole
ChEMBL
DrugBank
ZINCZINC000066166292
PDB chain3psd Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3psd Non-oxime pyrazole based inhibitors of B-Raf kinase.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 E501 I527 T529 Q530 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		I16 V24 A34 K36 E54 I80 T82 Q83 W84 C85 F136 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3psd, PDBe:3psd, PDBj:3psd
PDBsum3psd
PubMed21536432
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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