Structure of PDB 3sdj Chain K Binding Site BS01

Receptor Information
>3sdj Chain K (length=425) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPNFEQSLKNLVVSEKILGYGSSGTVVFQGSFQGRPVAVKRMLIDFCDIA
LMEIKLLTESDDHPNVIRYYCSETTDRFLYIALELCNLNLQDLVESKNVS
DENLKLQKEYNPISLLRQIASGVAHLHSLKIIHRDLKPQNILVSTSSRFT
ADQQTGAENLRILISDFGLCKKLDSGQSSFRTNLNNPSGTSGWRAPELLE
ESTKRRLTRSIDIFSMGCVFYYILSKGKHPFGDKYSRESNIIRGIFSLDE
MKCLHDRSLIAEATDLISQMIDHDPLKRPTAMKVLRHPLFWPKSKKLEFL
LKVSDRLEIENRDPPSALLMKFDAGSDFVIPSGDWTVKFDKTFMDNLERY
RKYHSSKLMDLLRALRNKYHNFMDLPEDIAELMGPVPDGFYDYFTKRFPN
LLIGVYMIVKENLSDDQILREFLYS
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 chain3sdj Chain K Residue 1999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sdj Structural and functional basis for RNA cleavage by Ire1.
Resolution3.65 Å
Binding residue
(original residue number in PDB)		L680 Y682 A700 C748 L804
Binding residue
(residue number reindexed from 1)		L18 Y20 A38 C86 L142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D797 K799 N802 D828 T852
Catalytic site (residue number reindexed from 1) D135 K137 N140 D166 T190
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3sdj, PDBe:3sdj, PDBj:3sdj
PDBsum3sdj
PubMed21729333
UniProtP32361|IRE1_YEAST Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=IRE1)

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