Structure of PDB 1k4h Chain A Binding Site BS02

Receptor Information
>1k4h Chain A (length=372) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTP
YPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENL
RQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLM
GVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSED
LKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQK
IRDSISEGRFSQFAQDFRARYF
Ligand information
Ligand IDAPQ
InChIInChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
InChIKeyRSKNEWMEOVQZII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCC
OpenEye OEToolkits 1.5.0CCCSCc1cc(cc2c1N=C(NC2=O)N)N
FormulaC12 H16 N4 O S
Name2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
ChEMBL
DrugBankDB02599
ZINCZINC000005838995
PDB chain1k4h Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k4h De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N70 D102 Y106 C158 G229 L231 M260 G261 D280
Binding residue
(residue number reindexed from 1)		N60 D92 Y96 C148 G219 L221 M250 G251 D270
Annotation score1
Binding affinityMOAD: Ki=7.7uM
PDBbind-CN: -logKd/Ki=5.11,Ki=7.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D270 C308 C310 C313 H339
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:1k4h, PDBe:1k4h, PDBj:1k4h
PDBsum1k4h
PubMed11921407
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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