Structure of PDB 3bll Chain A Binding Site BS02

Receptor Information
>3bll Chain A (length=347) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGFQVQS
EEGVTFKSMLSPERSIEIQHLLGSDIVMAFDEVTPYPATPSRAASSMERS
MRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDG
YAVGGLSEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGID
MFDCGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIR
AGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA
Ligand information
Ligand IDBPQ
InChIInChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKeyRXVQMCMIOHBKNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N
ACDLabs 10.04O=C(OC(C)(C)C)NCc1cnc2N=C(NC(=O)c12)N
CACTVS 3.341CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12
FormulaC12 H17 N5 O3
Nametert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
ChEMBL
DrugBankDB07481
ZINCZINC000039046718
PDB chain3bll Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bll Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Resolution1.26 Å
Binding residue
(original residue number in PDB)		F106 D156 V158 G229 G230 L231 S232 M260
Binding residue
(residue number reindexed from 1)		F96 D131 V133 G204 G205 L206 S207 M233
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D253 C282 C284 C287 H313
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:3bll, PDBe:3bll, PDBj:3bll
PDBsum3bll
PubMed23704982
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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