Structure of PDB 4q4q Chain A Binding Site BS02

Receptor Information
>4q4q Chain A (length=368) Species: 264203 (Zymomonas mobilis subsp. mobilis ZM4 = ATCC 31821) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETV
RATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVM
SLSSLTKQSEEGVTFKSHMLSPERSIEIQHLLGSDIVMAFDECTPYPATP
SRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSA
DALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKP
DDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLD
SECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSI
SEGRFSQFAQDFRARYFA
Ligand information
Ligand IDSAQ
InChIInChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)
InChIKeyFVWYYSMTACIDCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12
ACDLabs 10.04O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O
FormulaC14 H11 N5 O S
Name2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBLCHEMBL1235832
DrugBank
ZINCZINC000058638515
PDB chain4q4q Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q4q Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		Y106 D156 C158 G229 G230 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		Y97 D141 C143 G214 G215 L216 A217 M245 G246
Annotation score1
Binding affinityMOAD: Kd=1638.9nM
PDBbind-CN: -logKd/Ki=5.79,Kd=1638.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D93 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:4q4q, PDBe:4q4q, PDBj:4q4q
PDBsum4q4q
PubMed24960372
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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