Structure of PDB 3idp Chain B Binding Site BS01

Receptor Information
>3idp Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKF
EMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLS
GSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQ
IIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASI
ELLARS
Ligand information
Ligand IDL1E
InChIInChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
InChIKeyKKVYYGGCHJGEFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl
ACDLabs 11.02Clc1ccc(cc1)Nc2nccc3c2ccc(c3Nc6ncccc6c4ncnc5ncnc45)C
CACTVS 3.352Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56
FormulaC26 H19 Cl N8
NameN~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine;
N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine
ChEMBLCHEMBL1197798
DrugBank
ZINCZINC000039300628
PDB chain3idp Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3idp Selective inhibitors of the mutant B-raf pathway: discovery of a potent and orally bioavailable aminoisoquinoline.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 E501 L505 L514 T529 W531 C532 F583 G593 D594 F595
Binding residue
(residue number reindexed from 1)		V23 A33 K35 E53 L57 L66 T81 W83 C84 F135 G145 D146 F147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
BindingDB: Ki=1nM,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D128 K130 N132 N133 D146 S152
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:3idp, PDBe:3idp, PDBj:3idp
PDBsum3idp
PubMed19764794
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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