Structure of PDB 4fr1 Chain A Binding Site BS02

Receptor Information
>4fr1 Chain A (length=337) 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]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGADIILGNTYHLMLR
PGAERIAKLGGLHSFMGWDRPILTDSGGYQVMQSEEGVTFLSPERSIEIQ
HLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAE
NAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVL
DFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAF
TWDGPINIRNARFSEDLKPLDECHCAVCQKWSRAYIHHLIRAGEILGAML
MTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF
Ligand information
Ligand ID0V2
InChIInChI=1S/C33H35N7O/c1-35-33-37-28-19-27-29(38-32(34)40-31(27)41)26(30(28)39-33)17-18-36-20-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)24-5-3-2-4-6-24/h2-6,13-16,19,21,23,36H,9-12,17-18,20H2,1H3,(H2,35,37,39)(H3,34,38,40,41)/t21-,23-
InChIKeyMEAOCIHCGKYHPF-AFARHQOCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N
ACDLabs 12.01O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4ccccc4)cc5)CC6)NC
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N
FormulaC33 H35 N7 O
Name6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBank
ZINC
PDB chain4fr1 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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PDB4fr1 Studies on TGT homodimer interface
Resolution1.74 Å
Binding residue
(original residue number in PDB)		D102 Y106 D156 C158 G229 A232 M260 G261 D280
Binding residue
(residue number reindexed from 1)		D75 Y79 D112 C114 G185 A188 M216 G217 D236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D75 D236 C273 C275 C278 H304
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:4fr1, PDBe:4fr1, PDBj:4fr1
PDBsum4fr1
PubMed
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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