Structure of PDB 1q63 Chain A Binding Site BS02

Receptor Information
>1q63 Chain A (length=366) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LSTKQSEEGVTFKSHRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPS
RAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSAD
ALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPD
DIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDS
ECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSIS
EGRFSQFAQDFRARYF
Ligand information
Ligand IDAIQ
InChIInChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
InChIKeyCEWKWXPCQGWWBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=C(N)N1)c(cc(N)c2)CSc3nccn3
CACTVS 3.341NC1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cnc([nH]1)SCc2cc(cc3c2N=C(NC3=O)N)N
FormulaC12 H12 N6 O S
Name2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE
ChEMBL
DrugBankDB04543
ZINCZINC000005940856
PDB chain1q63 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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PDB1q63 Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D102 D156 C158 G229 M260 D280
Binding residue
(residue number reindexed from 1)		D92 D140 C142 G213 M244 D264
Annotation score1
Binding affinityMOAD: Ki=1.4uM
PDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D264 C302 C304 C307 H333
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:1q63, PDBe:1q63, PDBj:1q63
PDBsum1q63
PubMed15050823
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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