Structure of PDB 3nl3 Chain A Binding Site BS03

Receptor Information
>3nl3 Chain A (length=513) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREDADTK
FFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMIR
KLVGPDMVIGWSVGFPEEVDELSKMGPDMVDYIGVGTLFPTLTKKNKKAP
MGTAGAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSL
DGICVVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSTKNSLTTTDEI
QSIISNTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLA
AIPHATLLLNTGSVAPPEMLKAAIRAYNDVKRPIVFDPVGYSATETRLLL
NNKLLTFGQFSCIKGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTG
EFDFIADGTIEGKYSLSKGTNGTSVEDIPCVAVEAGPGCSLGSTIACMIG
GQPSEGNLFHAVVAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTRE
NTPVTWAPKLTHT
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3nl3 Chain A Residue 542 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nl3 Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Resolution3.007 Å
Binding residue
(original residue number in PDB)		T243 D424 I427
Binding residue
(residue number reindexed from 1)		T240 D407 I410
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R45 S114 K146
Catalytic site (residue number reindexed from 1) R44 S112 K144
Enzyme Commision number 2.5.1.3: thiamine phosphate synthase.
2.7.1.50: hydroxyethylthiazole kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004417 hydroxyethylthiazole kinase activity
GO:0004789 thiamine-phosphate diphosphorylase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
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:3nl3, PDBe:3nl3, PDBj:3nl3
PDBsum3nl3
PubMed20968298
UniProtQ6FV03

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