Structure of PDB 4gh3 Chain A Binding Site BS02

Receptor Information
>4gh3 Chain A (length=356) 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]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGATVKALKPETVRAT
GADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSKQ
SEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSM
RWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGY
AVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGI
DMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKW
SRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQD
FRARYF
Ligand information
Ligand ID0EV
InChIInChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)
InChIKeyWJSLFMAXPWEECW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1NC=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc12
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=CNC4=O
ACDLabs 12.01O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5
FormulaC26 H32 N6 O
Name4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL
DrugBank
ZINCZINC000098207798
PDB chain4gh3 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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PDB4gh3 Two-armed benzopurine inhibitors of TGT
Resolution2.06 Å
Binding residue
(original residue number in PDB)		Y106 D156 C158 G229 G230 L231 A232 M260 G261 D280
Binding residue
(residue number reindexed from 1)		Y94 D130 C132 G203 G204 L205 A206 M234 G235 D254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D90 D254 C292 C294 C297 H323
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:4gh3, PDBe:4gh3, PDBj:4gh3
PDBsum4gh3
PubMed
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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