Structure of PDB 4hv3 Chain A Binding Site BS01

Receptor Information
>4hv3 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 ID19L
InChIInChI=1S/C21H20N8O6/c22-21-28-16-15(19(33)29-21)24-7-13(25-16)17(31)27-14(8-30)18(32)26-12(20(34)35)5-9-6-23-11-4-2-1-3-10(9)11/h1-4,6-7,12,14,23,30H,5,8H2,(H,26,32)(H,27,31)(H,34,35)(H3,22,25,28,29,33)/t12-,14-/m0/s1
InChIKeyPVENGVGTXKBGQJ-JSGCOSHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CO)NC(=O)c3cnc4c(n3)NC(=NC4=O)N
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)N[CH](CO)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)c3cnc4c(n3)NC(=NC4=O)N
FormulaC21 H20 N8 O6
Name(2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
ChEMBLCHEMBL2314129
DrugBank
ZINCZINC000095597875
PDB chain4hv3 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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PDB4hv3 Peptide-conjugated pterins as inhibitors of ricin toxin A.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		Y80 V81 G121 N122 Y123 I172 S176 R180 W211 R258
Binding residue
(residue number reindexed from 1)		Y81 V82 G122 N123 Y124 I173 S177 R181 W212 R259
Annotation score1
Binding affinityMOAD: ic50=115uM
PDBbind-CN: -logKd/Ki=3.94,IC50=115uM
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:4hv3, PDBe:4hv3, PDBj:4hv3
PDBsum4hv3
PubMed23214944
UniProtP02879|RICI_RICCO Ricin

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