Structure of PDB 1q65 Chain A Binding Site BS02

Receptor Information
>1q65 Chain A (length=369) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPA
TPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQ
SADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVG
KPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKP
LDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRD
SISEGRFSQFAQDFRARYF
Ligand information
Ligand IDBHB
InChIInChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
InChIKeyFDIXHXDLCOSDFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCSCc1cc(cc2c1N=C(NC2=O)N)N
CACTVS 3.341CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCN(C)C
FormulaC13 H19 N5 O S
Name2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE
ChEMBL
DrugBankDB04004
ZINCZINC000005848665
PDB chain1q65 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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PDB1q65 Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D102 Y106 Q107 D156 G229 M260
Binding residue
(residue number reindexed from 1)		D92 Y96 Q97 D143 G216 M247
Annotation score1
Binding affinityMOAD: Ki=3.5uM
PDBbind-CN: -logKd/Ki=5.46,Ki=3.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D267 C305 C307 C310 H336
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:1q65, PDBe:1q65, PDBj:1q65
PDBsum1q65
PubMed15050823
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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