Structure of PDB 4mx1 Chain A Binding Site BS01

Receptor Information
>4mx1 Chain A (length=268) Species: 3988 (Ricinus communis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRV
GLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQE
DAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAIS
ALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSA
PDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILI
PIIALMVYRCAPPPSSQF
Ligand information
Ligand ID1MX
InChIInChI=1S/C16H16N8O3/c17-15-23-12-11(14(26)24-15)20-8-10(22-12)13(25)18-6-7-19-16(27)21-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,25)(H2,19,21,27)(H3,17,22,23,24,26)
InChIKeyUGNDSTADFKFZJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N
ACDLabs 12.01O=C(Nc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2
FormulaC16 H16 N8 O3
Name2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide
ChEMBLCHEMBL3098917
DrugBank
ZINCZINC000095920874
PDB chain4mx1 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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PDB4mx1 Sulfur incorporation generally improves Ricin inhibition in pterin-appended glycine-phenylalanine dipeptide mimics.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y80 V81 G121 N122 Y123 I172 R180 W211 G212
Binding residue
(residue number reindexed from 1)		Y81 V82 G122 N123 Y124 I173 R181 W212 G213
Annotation score1
Binding affinityMOAD: ic50=209uM
PDBbind-CN: -logKd/Ki=3.68,IC50=209uM
BindingDB: IC50=209000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V81 E177 R180
Catalytic site (residue number reindexed from 1) V82 E178 R181
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:4mx1, PDBe:4mx1, PDBj:4mx1
PDBsum4mx1
PubMed24432385
UniProtP02879|RICI_RICCO Ricin

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