Structure of PDB 7dts Chain a Binding Site BS03

Receptor Information
>7dts Chain a (length=672) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEEMLTQAVQEADIEQVRQLLERGADANFQEEEWGWSPLHSAVQMDSED
LVALLLKHGADPCLRKRNGATPFIIAGITGNVRLLQLLLPNVEDVNECDV
NGFTAFMEAAVYGRVEALRFLYENGADVNMHRKTKQDQERIRKGGATALM
DAAEKGHVGVVTILLHAMKAEVDARDNMGRNALVYALLNPDDGKAKAITR
LLLDHGADVNVRGEGSKTPLILAVERKNLDLVQMLLEQEQIEVNDTDREG
KTALLLAVELRLEEIAKLLCHRGASTNCGDLVAIARRNYDSDLVKFLRLH
NWKPQSSRWGEALKHLHRIWRPMIGKLKIFIDEEYKIADTAEGGIYLGLY
EDQEVAVKRFSEGSTRGQQEVSCLQSSRANDNVVTFYGSESDGSCLHVCL
ALCEYTLQEHLANHRGDAVPNEEDESARNILSSLFKAIGELHRSGYSHQD
LQPQNILIDSKNGTFLADFDKSIKWAEDPQKIKRDLEALGLLVLYVVKKG
DISFETLKNQSFEEVIQGSPDEETRDLIHHLFHPGEDRLSSLLAHPFFWS
WESRYRTLRDVGNESDIKTRNQNSRILQLLQPSELSTSFAQWTTKIDSFV
MEEMNALYQDTLGDLLKFIRNLGEHINEQKNKKMKSIIGEPSQYFQEKFP
DLVMYVYTKLQNTEYMKHFPKT
Ligand information
Ligand ID25A
InChIInChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKeySIIZPVYVXNXXQG-UQTMIEBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5ncnc6N)CO[P@@](=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P@](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)OC7C(C(OC7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)O[CH]4n8cnc9c(N)ncnc89)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OCC9OC(n1c2ncnc(N)c2nc1)C(OP(=O)(O)OCC8OC(n4cnc3c(ncnc34)N)C(OP(=O)(O)OCC7OC(n5c6ncnc(N)c6nc5)C(O)C7O)C8O)C9O
FormulaC30 H38 N15 O19 P3
Name5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE
ChEMBLCHEMBL414948
DrugBank
ZINC
PDB chain7dts Chain b Residue 801 [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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PDB7dts Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery
Resolution2.63 Å
Binding residue
(original residue number in PDB)		R307 R308 Y310 R353 F362
Binding residue
(residue number reindexed from 1)		R286 R287 Y289 R321 F330
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004540 RNA nuclease activity
GO:0004672 protein kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006397 mRNA processing
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7dts, PDBe:7dts, PDBj:7dts
PDBsum7dts
PubMed
UniProtA5H025

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