Structure of PDB 3nm3 Chain A Binding Site BS03

Receptor Information
>3nm3 Chain A (length=510) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREKDADT
KFFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMI
RKLVGPDMVIGWSVGFPEEVDELSKMGPDMVDYIGVGTLFPTLTKKNPMG
TAGAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSLDG
ICVVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSTKNSLTTTDEIQS
IISNTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLAAI
PHATLLLNTGSVAPPEMLKAAIRAYNDVKRPIVFDPVGATETRLLLNNKL
LTFGQFSCIKGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTGEFDF
IADGTIEGKYSLSKGTNGTSVEDIPCVAVEAGPIGCSLGSTIACMIGGQP
SEGNLFHAVVAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTRENTP
VTWAPKLTHT
Ligand information
Ligand IDPOP
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
CACTVS 3.341O[P]([O-])(=O)O[P](O)([O-])=O
ACDLabs 10.04[O-]P(=O)(O)OP([O-])(=O)O
OpenEye OEToolkits 1.5.0OP(=O)([O-])OP(=O)(O)[O-]
FormulaH2 O7 P2
NamePYROPHOSPHATE 2-
ChEMBL
DrugBank
ZINC
PDB chain3nm3 Chain A Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3nm3 Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Resolution3.102 Å
Binding residue
(original residue number in PDB)		R45 K47 N75 G92 S114 K146
Binding residue
(residue number reindexed from 1)		R44 K46 N74 G91 S113 K145
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R45 S114 K146
Catalytic site (residue number reindexed from 1) R44 S113 K145
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nm3, PDBe:3nm3, PDBj:3nm3
PDBsum3nm3
PubMed20968298
UniProtQ6FV03

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