Structure of PDB 3gc4 Chain A Binding Site BS01

Receptor Information
>3gc4 Chain A (length=354) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQSEE
GVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWA
KRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVG
GLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMF
DCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRA
YIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRA
RYFA
Ligand information
Ligand IDAAQ
InChIInChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)
InChIKeyOCMHTFVKOKFMET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4
OpenEye OEToolkits 1.5.0CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N
CACTVS 3.341CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCc4ccccc4)c2n1)N
FormulaC19 H21 N7 O
Name6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBank
ZINCZINC000058631387
PDB chain3gc4 Chain A Residue 395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3gc4 How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N70 D102 Y106 D156 C158 G229 G230 A232 M260 G261 D280
Binding residue
(residue number reindexed from 1)		N60 D92 Y96 D127 C129 G200 G201 A203 M231 G232 D251
Annotation score1
Binding affinityMOAD: Ki=25nM
PDBbind-CN: -logKd/Ki=7.60,Ki=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D251 C289 C291 C294 H320
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3gc4, PDBe:3gc4, PDBj:3gc4
PDBsum3gc4
PubMed19894214
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

[Back to BioLiP]