Structure of PDB 2qzr Chain A Binding Site BS02

Receptor Information
>2qzr Chain A (length=359) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LSSEEGVTFKMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSME
RSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGF
DGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVE
RGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVC
QKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQF
AQDFRARYF
Ligand information
Ligand IDS79
InChIInChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
InChIKeyMCEZMMDIEXECTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N
CACTVS 3.341NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1
ACDLabs 10.04O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N
FormulaC20 H16 N6 O
Name6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBankDB08512
ZINCZINC000016052484
PDB chain2qzr 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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PDB2qzr Potent Inhibitors of tRNA-Guanine Transglycosylase, an Enzyme Linked to the Pathogenicity of the Shigella Bacterium: Charge-Assisted Hydrogen Bonding.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 I201 G229 G230 A232 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D133 I178 G206 G207 A209 M237 G238
Annotation score1
Binding affinityMOAD: Ki=55nM
PDBbind-CN: -logKd/Ki=7.26,Ki=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D257 C295 C297 C300 H326
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:2qzr, PDBe:2qzr, PDBj:2qzr
PDBsum2qzr
PubMed17902085
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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