Structure of PDB 3rr4 Chain A Binding Site BS02

Receptor Information
>3rr4 Chain A (length=368) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPAT
PSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQS
ADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGK
PDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPL
DSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDS
ISEGRFSQFAQDFRARYF
Ligand information
Ligand IDHRD
InChIInChI=1S/C11H12N6O/c1-12-10-15-7-3-5-6(4-8(7)16-10)14-11(13-2)17-9(5)18/h3-4H,1-2H3,(H2,12,15,16)(H2,13,14,17,18)
InChIKeyYOTQNVNIJNKFAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 1.7.2CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC
ACDLabs 12.01O=C2c3cc1nc(nc1cc3N=C(NC)N2)NC
FormulaC11 H12 N6 O
Name2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBank
ZINCZINC000095921287
PDB chain3rr4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rr4 From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		S103 Y106 D156 C158 G229 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		S93 Y96 D142 C144 G215 L217 A218 M246 G247
Annotation score1
Binding affinityMOAD: Ki=28050nM
PDBbind-CN: -logKd/Ki=4.55,Ki=28.05uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D266 C304 C306 C309 H335
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:3rr4, PDBe:3rr4, PDBj:3rr4
PDBsum3rr4
PubMed22736391
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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