Structure of PDB 1il9 Chain A Binding Site BS01

Receptor Information
>1il9 Chain A (length=267) Species: 3988 (Ricinus communis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVG
LPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQED
AEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISA
LYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAP
DPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIP
IIALMVYRCAPPPSSQF
Ligand information
Ligand IDMOG
InChIInChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)
InChIKeyNEKSCFHMQPOHBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1oc2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 1.5.0Cc1nc2c(o1)N=C(NC2=O)N
ACDLabs 10.04O=C2NC(=Nc1oc(nc12)C)N
FormulaC6 H6 N4 O2
Name5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE;
8-METHYL-9-OXOGUANINE
ChEMBLCHEMBL175367
DrugBankDB02993
ZINC
PDB chain1il9 Chain A Residue 301 [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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PDB1il9 Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A79 Y80 V81 F93 G121 N122 Y123 I172 R180
Binding residue
(residue number reindexed from 1)		A79 Y80 V81 F93 G121 N122 Y123 I172 R180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.40,IC50=0.40mM
BindingDB: IC50=400000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V81 E177 R180
Catalytic site (residue number reindexed from 1) V81 E177 R180
Enzyme Commision number 3.2.2.22: rRNA N-glycosylase.
Gene Ontology
Molecular Function
GO:0030598 rRNA N-glycosylase activity
Biological Process
GO:0017148 negative regulation of translation

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Molecular Function
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Biological Process
External links
PDB RCSB:1il9, PDBe:1il9, PDBj:1il9
PDBsum1il9
PubMed11754581
UniProtP02879|RICI_RICCO Ricin

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