Structure of PDB 1q66 Chain A Binding Site BS02

Receptor Information
>1q66 Chain A (length=364) Species: 542 (Zymomonas mobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR
ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMS
LTKQSEEGVTFKSHLSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATP
SRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSA
DALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKP
DDIVGAVERGIDMFDCVLPTRNGQAFTWDGPINIRNARFSEDLKPLDSEC
HCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEG
RFSQFAQDFRARYF
Ligand information
Ligand IDKMB
InChIInChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChIKeyCBFXRTSHUMEYKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cc(c2)CN)CSc3ccccc3
CACTVS 3.341NCc1cc(CSc2ccccc2)c3N=C(N)NC(=O)c3c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)SCc2cc(cc3c2N=C(NC3=O)N)CN
FormulaC16 H16 N4 O S
Name2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE
ChEMBL
DrugBankDB04239
ZINCZINC000012504238
PDB chain1q66 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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PDB1q66 Crystallographic Study of Inhibitors of tRNA-guanine Transglycosylase Suggests a New Structure-based Pharmacophore for Virtual Screening.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L68 N70 D102 Y106 D156 G229 G230 L231 A232 M260
Binding residue
(residue number reindexed from 1)		L58 N60 D92 Y96 D141 G214 G215 L216 A217 M245
Annotation score1
Binding affinityMOAD: Ki=1.7uM
PDBbind-CN: -logKd/Ki=5.77,Ki=1.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102 D280 C318 C320 C323 H349
Catalytic site (residue number reindexed from 1) D92 D265 C300 C302 C305 H331
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:1q66, PDBe:1q66, PDBj:1q66
PDBsum1q66
PubMed15050823
UniProtP28720|TGT_ZYMMO Queuine tRNA-ribosyltransferase (Gene Name=tgt)

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