Structure of PDB 1s39 Chain A Binding Site BS02

Receptor Information
>1s39 Chain A (length=366) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPS
RAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSAD
ALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPD
DIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDS
ECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSIS
EGRFSQFAQDFRARYF
Ligand information
Ligand IDAQO
InChIInChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
InChIKeySDTFBAXSPXZDKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2ccccc2C(=O)N1
ACDLabs 10.04O=C1c2c(N=C(N1)N)cccc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)NC(=N2)N
FormulaC8 H7 N3 O
Name2-AMINOQUINAZOLIN-4(3H)-ONE
ChEMBLCHEMBL6993
DrugBankDB03780
ZINCZINC000013514509
PDB chain1s39 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s39 Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 G229 G230 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D140 G213 G214 M244 G245
Annotation score2
Binding affinityMOAD: Ki=20nM
PDBbind-CN: -logKd/Ki=7.70,Ki=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D264 C302 C304 C307 H333
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:1s39, PDBe:1s39, PDBj:1s39
PDBsum1s39
PubMed
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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