Structure of PDB 1q4w Chain A Binding Site BS02

Receptor Information
>1q4w 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
LSTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYP
ATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQ
QSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGV
GKPDDIVGAVERGIDMFDCVNGQAFTWDGPINIRNARFSEDLKPLDSECH
CAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGR
FSQFAQDFRARYFA
Ligand information
Ligand IDDQU
InChIInChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
InChIKeyYCRCNZBZUQLULA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1N)c(nc(n2)N)O
ACDLabs 10.04n2c1c(cc(cc1)N)c(O)nc2N
CACTVS 3.341Nc1ccc2nc(N)nc(O)c2c1
FormulaC8 H8 N4 O
Name2,6-DIAMINO-3H-QUINAZOLIN-4-ONE;
2,6-DIAMINOQUINAZOLIN-4(3H)-ONE
ChEMBL
DrugBankDB03505
ZINCZINC000015894694
PDB chain1q4w 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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PDB1q4w Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 G229 G230 M260
Binding residue
(residue number reindexed from 1)		D92 Y96 D144 G217 G218 M248
Annotation score2
Binding affinityMOAD: Ki=0.35uM
PDBbind-CN: -logKd/Ki=6.46,Ki=0.35uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D268 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:1q4w, PDBe:1q4w, PDBj:1q4w
PDBsum1q4w
PubMed15050823
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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