Structure of PDB 2z7k Chain A Binding Site BS02

Receptor Information
>2z7k Chain A (length=363) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQMSL
TKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAA
SSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALA
EIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIV
GAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECH
CAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGR
FSQFAQDFRARYF
Ligand information
Ligand IDBGU
InChIInChI=1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)
InChIKeyWFECBOHPSURSGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c(cc3c1[nH]c(n3)N)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2cc3nc(N)[nH]c3cc2C(=O)N1
ACDLabs 10.04O=C1c3c(N=C(N1)N)cc2nc(N)nc2c3
FormulaC9 H8 N6 O
Name2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
2-Amino-lin-Benzogunaine
ChEMBL
DrugBankDB07452
ZINC
PDB chain2z7k 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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PDB2z7k Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Resolution1.28 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 D137 C139 G210 L212 A213 M241 G242
Annotation score2
Binding affinityMOAD: Ki=77nM
BindingDB: Ki=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D261 C299 C301 C304 H330
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:2z7k, PDBe:2z7k, PDBj:2z7k
PDBsum2z7k
PubMed19199329
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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