Structure of PDB 3fbv Chain L Binding Site BS01

Receptor Information
>3fbv Chain L (length=418) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKNLVVSEKILGYGSSGTVVFQGSFQGRPVAVKRMLIDFCDIALMEIKLL
TESDDHPNVIRYYCSETTDRFLYIALELCNLNLQDLVESKNVSDENLKLQ
KEYNPISLLRQIASGVAHLHSLKIIHRDLKPQNILVSTSSRFTADQQTGA
ENLRILISDFGLCKKLDSGQSSFRTNLNNPSGTSGWRAPELLEESTKRRL
TRSIDIFSMGCVFYYILSKGKHPFGDKYSRESNIIRGIFSLDEMKCLHDR
SLIAEATDLISQMIDHDPLKRPTAMKVLRHPLFWPKSKKLEFLLKVSDRL
EIENRDPPSALLMKFDAGSDFVIPSGDWTVKFDKTFMDNLERYRKYHSSK
LMDLLRALRNKYHHFMDLPEDIAELMGPVPDGFYDYFTKRFPNLLIGVYM
IVKENLSDDQILREFLYS
Ligand information
Ligand IDAPJ
InChIInChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
InChIKeyWJNBSTLIALIIEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2c1cc(ccc1nc2)Nc5nc(Nc3cc(nn3)C4CC4)ccn5
CACTVS 3.341C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]cnc5c4)n3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[nH]4)C5CC5)nc[nH]2
FormulaC17 H16 N8
NameN~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL1231018
DrugBankDB07382
ZINCZINC000040163635
PDB chain3fbv Chain L Residue 1999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fbv The unfolded protein response signals through high-order assembly of Ire1.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y682 A700 L745 E746 C748 L750 L804 D828
Binding residue
(residue number reindexed from 1)		Y13 A31 L76 E77 C79 L81 L135 D159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D797 K799 N802 D828 T852
Catalytic site (residue number reindexed from 1) D128 K130 N133 D159 T183
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.1.26.-
Gene Ontology
Molecular Function
GO:0004521 RNA endonuclease activity
GO:0004540 RNA nuclease activity
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006397 mRNA processing
GO:0006468 protein phosphorylation
GO:0030968 endoplasmic reticulum unfolded protein response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fbv, PDBe:3fbv, PDBj:3fbv
PDBsum3fbv
PubMed19079236
UniProtP32361|IRE1_YEAST Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=IRE1)

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