Structure of PDB 4q4p Chain A Binding Site BS02

Receptor Information
>4q4p Chain A (length=364) 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
LSTKQSEEGVTFKHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAA
SSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALA
EIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIV
GAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECH
CAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGR
FSQFAQDFRARYFA
Ligand information
Ligand ID2YO
InChIInChI=1S/C16H20N6O/c23-15-11-8-13-14(9-12(11)18-10-19-15)21-16(20-13)17-4-7-22-5-2-1-3-6-22/h8-10H,1-7H2,(H2,17,20,21)(H,18,19,23)
InChIKeyNFLZHTAOFKJMSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O
CACTVS 3.385O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12
ACDLabs 12.01O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2
FormulaC16 H20 N6 O
Name2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBLCHEMBL3298182
DrugBank
ZINCZINC000098208356
PDB chain4q4p Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q4p Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
Resolution1.539 Å
Binding residue
(original residue number in PDB)		Y106 D156 C158 G229 G230 L231 A232 M260 G261 L283 R286
Binding residue
(residue number reindexed from 1)		Y96 D137 C139 G210 G211 L212 A213 M241 G242 L264 R267
Annotation score1
Binding affinityMOAD: Kd=407.4nM
PDBbind-CN: -logKd/Ki=6.39,Kd=407.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D261 C299 C301 C304 H330
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:4q4p, PDBe:4q4p, PDBj:4q4p
PDBsum4q4p
PubMed24960372
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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