Structure of PDB 4hup Chain X Binding Site BS01

Receptor Information
>4hup Chain X (length=263) 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
MVYRCAPPPSSQF
Ligand information
Ligand ID19M
InChIInChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1
InChIKeyANWDLDKKFUMOHP-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N
FormulaC27 H26 N8 O6
Name(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
ChEMBLCHEMBL2314130
DrugBank
ZINCZINC000095598375
PDB chain4hup Chain X 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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PDB4hup Peptide-conjugated pterins as inhibitors of ricin toxin A.
Resolution1.699 Å
Binding residue
(original residue number in PDB)		Y80 V81 G121 N122 Y123 I172 S176 R180 N209 W211
Binding residue
(residue number reindexed from 1)		Y76 V77 G117 N118 Y119 I168 S172 R176 N205 W207
Annotation score1
Binding affinityMOAD: ic50=15uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) V81
Catalytic site (residue number reindexed from 1) V77
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:4hup, PDBe:4hup, PDBj:4hup
PDBsum4hup
PubMed23214944
UniProtP02879|RICI_RICCO Ricin

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