Structure of PDB 4q4s Chain A Binding Site BS02

Receptor Information
>4q4s Chain A (length=366) 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]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSR
AASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADA
LAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDD
IVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSE
CHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISE
GRFSQFAQDFRARYFA
Ligand information
Ligand IDS98
InChIInChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
InChIKeyIQKMJWDYMFWZRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
ACDLabs 10.04O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4
FormulaC14 H12 N6 O S
Name6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
ChEMBLCHEMBL1235818
DrugBankDB08514
ZINCZINC000039714908
PDB chain4q4s 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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PDB4q4s Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
Resolution1.249 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 C158 G229 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 D139 C141 G212 L214 A215 M243 G244
Annotation score1
Binding affinityMOAD: Kd=111.6nM
PDBbind-CN: -logKd/Ki=6.95,Kd=111.6nM
BindingDB: Ki=3.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D263 C301 C303 C306 H332
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:4q4s, PDBe:4q4s, PDBj:4q4s
PDBsum4q4s
PubMed24960372
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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