Structure of PDB 3d4q Chain A Binding Site BS01

Receptor Information
>3d4q 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 IDSM5
InChIInChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
InChIKeyKWEFZSZCLBHIEQ-YYADALCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O
CACTVS 3.341O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5
ACDLabs 10.04n4c(c1ccncc1)c(c3ccc2\C(=N\O)CCc2c3)cn4C5CCNCC5
CACTVS 3.341ON=C1CCc2cc(ccc12)c3cn(nc3c4ccncc4)C5CCNCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO
FormulaC22 H23 N5 O
Name(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
ChEMBLCHEMBL526479
DrugBankDB08553
ZINCZINC000039110119
PDB chain3d4q 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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PDB3d4q Potent and selective pyrazole-based inhibitors of B-Raf kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I463 G464 S465 V471 A481 K483 E501 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		I16 G17 S18 V24 A34 K36 E54 W84 C85 F136 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.52,IC50=0.03nM
BindingDB: IC50=0.030000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3d4q, PDBe:3d4q, PDBj:3d4q
PDBsum3d4q
PubMed18676143
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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