Structure of PDB 1br6 Chain A Binding Site BS01

Receptor Information
>1br6 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 IDPT1
InChIInChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
ACDLabs 10.04O=C(O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3O)N
FormulaC14 H12 N6 O3
NamePTEROIC ACID
ChEMBLCHEMBL341824
DrugBankDB04196
ZINCZINC000006628789
PDB chain1br6 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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PDB1br6 Structure-based identification of a ricin inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N78 Y80 V81 G121 Y123 I172 S176 E177 R180
Binding residue
(residue number reindexed from 1)		N79 Y81 V82 G122 Y124 I173 S177 E178 R181
Annotation score1
Binding affinityMOAD: Ki=0.6mM
PDBbind-CN: -logKd/Ki=3.22,Ki=0.6mM
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:1br6, PDBe:1br6, PDBj:1br6
PDBsum1br6
PubMed9086280
UniProtP02879|RICI_RICCO Ricin

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