Structure of PDB 2bbf Chain A Binding Site BS02

Receptor Information
>2bbf Chain A (length=367) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LTKQSEEGVTFKSHLSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATP
SRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSA
DALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKP
DDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLD
SECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSI
SEGRFSQFAQDFRARYF
Ligand information
Ligand ID344
InChIInChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
InChIKeyVQSMWFVKBKMHTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c(cc3c1nc[nH]3)N=C(NC2=O)N
ACDLabs 10.04O=C1c3c(N=C(N)N1)cc2c(ncn2)c3
CACTVS 3.341NC1=Nc2cc3[nH]cnc3cc2C(=O)N1
FormulaC9 H7 N5 O
Name6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
ChEMBL
DrugBankDB07012
ZINCZINC000016051807
PDB chain2bbf 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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PDB2bbf Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 G229 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D141 G214 L216 A217 M245 G246
Annotation score2
Binding affinityMOAD: Ki=7.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D265 C303 C305 C308 H334
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:2bbf, PDBe:2bbf, PDBj:2bbf
PDBsum2bbf
PubMed17524419
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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