Structure of PDB 3c2y Chain A Binding Site BS02

Receptor Information
>3c2y Chain A (length=361) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQTKQ
SEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSM
ERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIG
FDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAV
ERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAV
CQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQ
FAQDFRARYFA
Ligand information
Ligand IDS60
InChIInChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
InChIKeyPLJNUNPYZVVIRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N
ACDLabs 10.04O=C1c3c(N=C(N)N1)cc2nc(nc2c3)C
CACTVS 3.341Cc1[nH]c2cc3C(=O)NC(=Nc3cc2n1)N
FormulaC10 H9 N5 O
Name6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
2-methyl-lin-Benzoguanine
ChEMBLCHEMBL1235810
DrugBankDB08511
ZINC
PDB chain3c2y 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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PDB3c2y Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Resolution1.78 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 C158 G229 G230 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D134 C136 G207 G208 L209 A210 M238 G239
Annotation score1
Binding affinityMOAD: Ki=1.5uM
BindingDB: Ki=1.5e+3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D258 C296 C298 C301 H327
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:3c2y, PDBe:3c2y, PDBj:3c2y
PDBsum3c2y
PubMed19199329
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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