Structure of PDB 5jxq Chain A Binding Site BS02

Receptor Information
>5jxq Chain A (length=370) Species: 120045 (Zymomonas mobilis subsp. mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETV
RATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVM
SLSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPA
TPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQ
SADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVG
KPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKP
LDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRD
SISEGRFSQFAQDFRARYFA
Ligand information
Ligand ID6OK
InChIInChI=1S/C19H20N6O2/c20-18-22-14-10-16-15(9-13(14)17(27)25-18)23-19(24-16)21-7-5-11-1-3-12(4-2-11)6-8-26/h1-4,9-10,26H,5-8H2,(H2,21,23,24)(H3,20,22,25,27)
InChIKeyRGCYFFRYXJGABS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO
CACTVS 3.385NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1
ACDLabs 12.01c1c4c(cc2c1nc(n2)NCCc3ccc(cc3)CCO)N=C(NC4=O)N
FormulaC19 H20 N6 O2
Name6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBLCHEMBL4435900
DrugBank
ZINCZINC000584904832
PDB chain5jxq Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jxq Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?
Resolution1.2 Å
Binding residue
(original residue number in PDB)
D102 Y106 D156 C158 G229 L231 A232 M260 G261 C281 V282
Binding residue
(residue number reindexed from 1)
D93 Y97 D143 C145 G216 L218 A219 M247 G248 C268 V269
Annotation score1
Binding affinityMOAD: Ki=7nM
PDBbind-CN: -logKd/Ki=8.15,Ki=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D93 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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Biological Process

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Cellular Component
External links
PDB RCSB:5jxq, PDBe:5jxq, PDBj:5jxq
PDBsum5jxq
PubMed27501913
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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