Structure of PDB 4fr6 Chain A Binding Site BS02

Receptor Information
>4fr6 Chain A (length=342) 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]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTADIILGNTYHLML
RPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSQSEEGVTFLSPERS
IEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRK
EQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEM
FRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRN
GQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEI
LGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
Ligand information
Ligand ID0V3
InChIInChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18-
InChIKeyUUKLQSWLBLNLAR-SAABIXHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5cccnc5)c2n1)N
ACDLabs 12.01O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N
FormulaC26 H30 N8 O
Name6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBank
ZINC
PDB chain4fr6 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fr6 Studies on TGT homodimer interface
Resolution1.59 Å
Binding residue
(original residue number in PDB)		N70 D102 Y106 D156 C158 G229 L231 A232 M260 G261 D280
Binding residue
(residue number reindexed from 1)		N44 D76 Y80 D116 C118 G189 L191 A192 M220 G221 D240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D76 D240 C278 C280 C283 H309
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:4fr6, PDBe:4fr6, PDBj:4fr6
PDBsum4fr6
PubMed
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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