Structure of PDB 4pul Chain A Binding Site BS02

Receptor Information
>4pul Chain A (length=367) 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
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTNSGGYQVMS
LSSLTKQSEEGVTFKSHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPS
RAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSAD
ALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPD
DIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDS
ECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSIS
EGRFSQFAQDFRARYFA
Ligand information
Ligand ID2WU
InChIInChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)
InChIKeyMRAWGMPHZYODAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1[nH]c2cc3N=C(N)NC(=O)c3cc2n1
ACDLabs 12.01O=C2c3cc1nc(NC)nc1cc3N=C(N)N2
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N
FormulaC10 H10 N6 O
Name6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBLCHEMBL3298015
DrugBank
ZINCZINC000087722341
PDB chain4pul Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pul Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
Resolution1.654 Å
Binding residue
(original residue number in PDB)		Y106 D156 C158 G229 L231 A232 M260 G261
Binding residue
(residue number reindexed from 1)		Y96 D140 C142 G213 L215 A216 M244 G245
Annotation score1
Binding affinityMOAD: Kd=146.1nM
PDBbind-CN: -logKd/Ki=6.84,Kd=146.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) N92 D264 C302 C304 C307 H333
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:4pul, PDBe:4pul, PDBj:4pul
PDBsum4pul
PubMed24955548
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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