Structure of PDB 3eos Chain A Binding Site BS02

Receptor Information
>3eos Chain A (length=356) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LKQSEEGVTFHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSM
ERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIG
FDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAV
ERGIDMFDCVLPNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWS
RAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDF
RARYFA
Ligand information
Ligand IDPK2
InChIInChI=1S/C19H27N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h9,11,22H,2-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)
InChIKeyZKRVOXSNLYAMLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(N=C(N)N1)c(c2nc(nc2c3)NC)CCNCC4CCCCC4
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N
CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC4CCCCC4)c2n1)N
FormulaC19 H27 N7 O
Name6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBank
ZINCZINC000039195957
PDB chain3eos Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eos How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Resolution1.78 Å
Binding residue
(original residue number in PDB)		V45 N70 D102 Y106 Q107 D156 C158 G229 G230 A232 M260 G261 D280
Binding residue
(residue number reindexed from 1)		V35 N60 D92 Y96 Q97 D134 C136 G207 G208 A210 M238 G239 D258
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D258 C291 C293 C296 H322
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:3eos, PDBe:3eos, PDBj:3eos
PDBsum3eos
PubMed19894214
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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