Structure of PDB 1s38 Chain A Binding Site BS02

Receptor Information
>1s38 Chain A (length=364) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRA
ASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADAL
AEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDI
VGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSEC
HCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEG
RFSQFAQDFRARYF
Ligand information
Ligand IDMAQ
InChIInChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)
InChIKeyNLLZAHIPYDRNRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc2c1NC(=NC2=O)N
CACTVS 3.341Cc1cccc2C(=O)N=C(N)Nc12
ACDLabs 10.04O=C2N=C(Nc1c2cccc1C)N
FormulaC9 H9 N3 O
Name2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
ChEMBL
DrugBankDB01825
ZINC
PDB chain1s38 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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PDB1s38 Synthesis and In vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
Resolution1.81 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 C158 G229 L231 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D138 C140 G211 L213 M242 G243
Annotation score2
Binding affinityMOAD: Ki=7uM
PDBbind-CN: -logKd/Ki=5.15,Ki=7.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D262 C300 C302 C305 H331
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:1s38, PDBe:1s38, PDBj:1s38
PDBsum1s38
PubMed
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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