Structure of PDB 4esi Chain A Binding Site BS01

Receptor Information
>4esi Chain A (length=261) Species: 3988 (Ricinus communis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPIN
QRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAI
THLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYY
STGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSV
ITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIAL
MVYRCAPPPSS
Ligand information
Ligand ID0RB
InChIInChI=1S/C10H9N9O2/c11-10-16-7-6(9(21)17-10)12-3-5(15-7)8(20)13-1-4-2-14-19-18-4/h2-3H,1H2,(H,13,20)(H,14,18,19)(H3,11,15,16,17,21)
InChIKeyIOLZYHQWMHJFBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c([nH]nn1)CNC(=O)c2cnc3c(n2)NC(=NC3=O)N
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3
ACDLabs 12.01O=C(NCc1cnnn1)c2nc3c(nc2)C(=O)N=C(N)N3
FormulaC10 H9 N9 O2
Name2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
ChEMBLCHEMBL2089311
DrugBank
ZINCZINC000084759358
PDB chain4esi Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4esi Optimized 5-membered heterocycle-linked pterins for the inhibition of Ricin Toxin A.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y80 V81 G121 N122 Y123 I172 R180
Binding residue
(residue number reindexed from 1)		Y76 V77 G117 N118 Y119 I168 R176
Annotation score1
Binding affinityMOAD: ic50=70uM
PDBbind-CN: -logKd/Ki=4.15,IC50=70uM
Enzymatic activity
Catalytic site (original residue number in PDB) V81 E177 R180
Catalytic site (residue number reindexed from 1) V77 E173 R176
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:4esi, PDBe:4esi, PDBj:4esi
PDBsum4esi
PubMed23050058
UniProtP02879|RICI_RICCO Ricin

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