Structure of PDB 3nl5 Chain B Binding Site BS01

Receptor Information
>3nl5 Chain B (length=510) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNLVQIREKDADTKFF
IEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMIRKL
VGPDMVIGWSVGFPEEVDELSKMGPDMVDYIGVGTLFPMGTAGAIRVLDA
LERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSLDGICVVSDIIAS
LDAAKSTKILRGLIDKTDYKFVNIGLSTKNSLTTTDEIQSIISNTLKARP
LVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLAAIPHATLLLNTG
SVAPPEMLKAAIRAYNDVKPIVFDPVGYSATETRLLLNNKLLTFGQFSCI
KGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTGEFDFIADGTIEGK
YSLSKGTNGTSVEDIPCVAVEAGPIEIMGDITASGCSLGSTIACMIGGQP
SEGNLFHAVVAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTRENTP
VTWAPKLTHT
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 chain3nl5 Chain B Residue 541 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nl5 Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Resolution3.3 Å
Binding residue
(original residue number in PDB)		D340 V342 C466
Binding residue
(residue number reindexed from 1)		D324 V326 C436
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R45 S114
Catalytic site (residue number reindexed from 1) R41 S110
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:3nl5, PDBe:3nl5, PDBj:3nl5
PDBsum3nl5
PubMed20968298
UniProtQ6FV03

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