Structure of PDB 1y5w Chain A Binding Site BS02

Receptor Information
>1y5w Chain A (length=357) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVTK
QSEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERS
MRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDG
YAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERG
IDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQK
WSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQ
DFRARYF
Ligand information
Ligand IDNEZ
InChIInChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
InChIKeySPVJRTJUEVXOMS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3
ACDLabs 10.04O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(cc4)C)N
CACTVS 3.341Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1
FormulaC18 H17 N5 O
Name6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
ChEMBL
DrugBankDB08268
ZINCZINC000016051686
PDB chain1y5w Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1y5w Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
Resolution1.58 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 C158 G229 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D131 C133 G204 L206 A207 M235 G236
Annotation score1
Binding affinityMOAD: Ki=6.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D255 C293 C295 C298 H324
Enzyme Commision number 2.4.2.29: tRNA-guanosine(34) preQ1 transglycosylase.
Gene Ontology
Molecular Function
GO:0008479 tRNA-guanosine(34) queuine transglycosylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0002099 tRNA wobble guanine modification
GO:0006400 tRNA modification
GO:0008033 tRNA processing
GO:0008616 queuosine biosynthetic process
GO:0101030 tRNA-guanine transglycosylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1y5w, PDBe:1y5w, PDBj:1y5w
PDBsum1y5w
PubMed17524419
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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