Structure of PDB 4pum Chain A Binding Site BS02

Receptor Information
>4pum Chain A (length=370) 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
LSSLTKQSEEGVTFKSHSRHMLSPERSIEIQHLLGSDIVMAFNECTPYPA
TPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQ
SADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVG
KPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKP
LDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRD
SISEGRFSQFAQDFRARYFA
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 chain4pum Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pum Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		D102 Y106 N156 C158 G229 A232 M260 G261
Binding residue
(residue number reindexed from 1)		D92 Y96 N143 C145 G216 A219 M247 G248
Annotation score1
Binding affinityMOAD: Kd=188.1nM
PDBbind-CN: -logKd/Ki=6.73,Kd=188.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pum, PDBe:4pum, PDBj:4pum
PDBsum4pum
PubMed24955548
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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